REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v13_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSRL DATA SEQUENCE YTAcVYHKLF DASDSSSYKH NGTELTLRYS TGTVSGFLSQ DIITVGGITV DATA SEQUENCE TQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DXXXXXXLGG QIVLGGSDPQ HYEGNFHYIN LIKTGVWQIQ DATA SEQUENCE MKGVSVGSST LLcEDGcLAL VDTGASYISG STSSIEKLME ALGAKKRLFD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYSSKK LcTLAIHAMD DATA SEQUENCE IPPPTGPTWA LGATFIRKFY TEFDRRNNRI GFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.529 175.510 0.032 0.000 1.280 5 N CA 0.000 53.067 53.050 0.029 0.000 0.885 5 N CB 0.000 38.503 38.487 0.027 0.000 1.341 6 T N -0.748 113.829 114.554 0.038 0.000 2.864 6 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 6 T C -0.847 173.884 174.700 0.052 0.000 1.166 6 T CA -0.590 61.533 62.100 0.038 0.000 1.007 6 T CB 2.259 71.144 68.868 0.029 0.000 1.219 6 T HN 0.084 nan 8.240 nan 0.000 0.506 7 T N 1.978 116.562 114.554 0.051 0.000 3.050 7 T HA 0.637 4.987 4.350 -0.000 0.000 0.310 7 T C -0.173 174.555 174.700 0.047 0.000 0.978 7 T CA -0.652 61.486 62.100 0.064 0.000 1.013 7 T CB 1.064 69.974 68.868 0.069 0.000 1.000 7 T HN 0.836 nan 8.240 nan 0.000 0.447 8 S N 2.361 118.086 115.700 0.042 0.000 2.776 8 S HA 0.976 5.446 4.470 -0.000 0.000 0.306 8 S C -0.342 174.260 174.600 0.004 0.000 1.114 8 S CA -0.615 57.596 58.200 0.019 0.000 0.973 8 S CB 1.679 64.885 63.200 0.009 0.000 1.250 8 S HN 1.017 nan 8.310 nan 0.000 0.549 9 S N -1.141 114.545 115.700 -0.024 0.000 2.580 9 S HA 0.516 4.986 4.470 -0.000 0.000 0.281 9 S C -1.598 172.955 174.600 -0.080 0.000 1.129 9 S CA -0.876 57.291 58.200 -0.055 0.000 0.862 9 S CB 0.675 63.870 63.200 -0.009 0.000 1.090 9 S HN 0.888 nan 8.310 nan 0.000 0.451 10 V N 3.188 123.012 119.914 -0.151 0.000 2.370 10 V HA 0.447 4.567 4.120 -0.000 0.000 0.283 10 V C -0.224 175.825 176.094 -0.075 0.000 1.023 10 V CA -0.830 61.386 62.300 -0.141 0.000 0.857 10 V CB 1.198 32.831 31.823 -0.316 0.000 0.985 10 V HN 0.825 nan 8.190 nan 0.000 0.443 11 I N 5.928 126.490 120.570 -0.013 0.000 2.575 11 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 11 I C 0.112 176.240 176.117 0.019 0.000 1.085 11 I CA 0.084 61.396 61.300 0.020 0.000 1.403 11 I CB 0.839 38.858 38.000 0.031 0.000 1.409 11 I HN 0.407 nan 8.210 nan 0.000 0.557 12 L N 4.235 125.474 121.223 0.027 0.000 2.323 12 L HA 0.529 4.869 4.340 -0.000 0.000 0.265 12 L C 0.230 177.041 176.870 -0.097 0.000 1.012 12 L CA -0.629 54.211 54.840 -0.001 0.000 0.820 12 L CB 2.168 44.267 42.059 0.068 0.000 1.334 12 L HN 0.521 nan 8.230 nan 0.000 0.427 13 T N 0.476 114.856 114.554 -0.291 0.000 2.929 13 T HA 0.286 4.636 4.350 -0.000 0.000 0.284 13 T C -0.486 173.851 174.700 -0.605 0.000 1.014 13 T CA -0.522 61.324 62.100 -0.424 0.000 1.051 13 T CB 1.181 69.722 68.868 -0.544 0.000 1.028 13 T HN 0.424 nan 8.240 nan 0.000 0.485 14 N N 1.384 119.773 118.700 -0.517 0.000 2.443 14 N HA 0.182 4.922 4.740 -0.000 0.000 0.269 14 N C -1.918 173.333 175.510 -0.432 0.000 0.985 14 N CA -0.611 51.981 53.050 -0.763 0.000 0.921 14 N CB 0.838 38.945 38.487 -0.632 0.000 1.195 14 N HN 0.723 nan 8.380 nan 0.000 0.492 15 Y N 5.134 125.157 120.300 -0.462 0.000 2.356 15 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 15 Y C 0.765 176.551 175.900 -0.190 0.000 0.958 15 Y CA -0.449 57.530 58.100 -0.200 0.000 1.196 15 Y CB 0.550 39.006 38.460 -0.006 0.000 1.137 15 Y HN 0.690 nan 8.280 nan 0.000 0.485 16 M N 5.261 124.731 119.600 -0.217 0.000 2.576 16 M HA -0.364 4.116 4.480 -0.000 0.000 0.200 16 M C 0.044 176.270 176.300 -0.122 0.000 0.487 16 M CA 1.455 56.605 55.300 -0.250 0.000 0.553 16 M CB -0.952 31.390 32.600 -0.430 0.000 2.042 16 M HN 0.911 nan 8.290 nan 0.000 0.758 17 D N -2.231 118.115 120.400 -0.091 0.000 3.028 17 D HA -0.194 4.446 4.640 -0.000 0.000 0.211 17 D C 0.992 177.434 176.300 0.237 0.000 1.136 17 D CA 2.123 56.189 54.000 0.110 0.000 0.987 17 D CB -1.107 39.859 40.800 0.277 0.000 1.128 17 D HN 0.834 nan 8.370 nan 0.000 0.406 18 T N -3.245 111.376 114.554 0.112 0.000 3.085 18 T HA 0.308 4.658 4.350 -0.000 0.000 0.264 18 T C 0.409 175.167 174.700 0.097 0.000 1.019 18 T CA -0.161 61.992 62.100 0.089 0.000 0.910 18 T CB 0.890 69.795 68.868 0.062 0.000 1.059 18 T HN 0.227 nan 8.240 nan 0.000 0.542 19 Q N 0.117 119.999 119.800 0.136 0.000 2.418 19 Q HA 0.434 4.774 4.340 -0.000 0.000 0.240 19 Q C -2.294 173.741 176.000 0.058 0.000 0.859 19 Q CA -0.693 55.217 55.803 0.178 0.000 0.916 19 Q CB 1.231 30.114 28.738 0.242 0.000 1.448 19 Q HN 0.387 nan 8.270 nan 0.000 0.439 20 Y N 3.072 123.276 120.300 -0.161 0.000 2.391 20 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 20 Y C -0.665 175.161 175.900 -0.123 0.000 0.965 20 Y CA -0.770 57.132 58.100 -0.332 0.000 1.067 20 Y CB 1.445 39.478 38.460 -0.713 0.000 1.199 20 Y HN 0.559 nan 8.280 nan 0.000 0.450 21 Y N -0.577 119.739 120.300 0.026 0.000 2.725 21 Y HA 0.966 5.516 4.550 0.000 0.000 0.333 21 Y C -0.435 175.501 175.900 0.061 0.000 1.242 21 Y CA -1.713 56.382 58.100 -0.008 0.000 1.059 21 Y CB 1.116 39.544 38.460 -0.053 0.000 1.306 21 Y HN 0.715 nan 8.280 nan 0.000 0.454 22 G N -0.210 108.783 108.800 0.321 0.000 2.947 22 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 22 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 22 G C -1.919 173.117 174.900 0.226 0.000 1.243 22 G CA -1.013 44.258 45.100 0.283 0.000 0.802 22 G HN 0.704 nan 8.290 nan 0.000 0.560 23 E N -0.675 119.640 120.200 0.192 0.000 2.212 23 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 23 E C -0.305 176.366 176.600 0.119 0.000 0.902 23 E CA -0.677 55.798 56.400 0.126 0.000 0.779 23 E CB 2.075 31.829 29.700 0.090 0.000 1.172 23 E HN 0.594 nan 8.360 nan 0.000 0.409 24 I N -1.221 119.395 120.570 0.077 0.000 3.206 24 I HA 0.862 5.032 4.170 -0.000 0.000 0.313 24 I C -0.213 175.933 176.117 0.049 0.000 1.103 24 I CA -1.308 60.031 61.300 0.064 0.000 0.985 24 I CB 2.302 40.313 38.000 0.019 0.000 1.240 24 I HN 0.536 nan 8.210 nan 0.000 0.464 25 G N 3.793 112.613 108.800 0.033 0.000 2.728 25 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 25 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 25 G C -0.729 174.192 174.900 0.035 0.000 1.401 25 G CA -0.332 44.786 45.100 0.031 0.000 1.007 25 G HN 0.364 nan 8.290 nan 0.000 0.527 26 I N 2.268 122.878 120.570 0.066 0.000 2.337 26 I HA 0.625 4.795 4.170 -0.000 0.000 0.291 26 I C 0.915 177.148 176.117 0.192 0.000 1.046 26 I CA -0.049 61.236 61.300 -0.025 0.000 1.324 26 I CB -0.087 37.684 38.000 -0.381 0.000 1.409 26 I HN 0.874 nan 8.210 nan 0.000 0.494 27 G N 4.960 113.879 108.800 0.199 0.000 2.555 27 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 27 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 27 G C -0.680 174.324 174.900 0.173 0.000 1.275 27 G CA -1.041 44.228 45.100 0.282 0.000 0.871 27 G HN 0.566 nan 8.290 nan 0.000 0.603 28 T N 3.689 118.335 114.554 0.153 0.000 2.809 28 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 28 T C -2.021 172.723 174.700 0.074 0.000 1.015 28 T CA -0.642 61.517 62.100 0.098 0.000 0.954 28 T CB 2.146 71.070 68.868 0.093 0.000 0.950 28 T HN 0.662 nan 8.240 nan 0.000 0.450 29 P HA 0.266 nan 4.420 nan 0.000 0.274 29 P C -2.738 174.593 177.300 0.053 0.000 1.237 29 P CA -1.820 61.304 63.100 0.041 0.000 0.793 29 P CB -0.238 31.474 31.700 0.020 0.000 0.977 30 P HA -0.036 nan 4.420 nan 0.000 0.257 30 P C -0.379 176.930 177.300 0.015 0.000 1.162 30 P CA 0.743 63.867 63.100 0.040 0.000 0.762 30 P CB 0.183 31.893 31.700 0.018 0.000 0.753 31 Q N 2.226 122.051 119.800 0.042 0.000 2.398 31 Q HA 0.238 4.578 4.340 -0.000 0.000 0.251 31 Q C 0.379 176.214 176.000 -0.274 0.000 0.999 31 Q CA -0.394 55.366 55.803 -0.072 0.000 0.874 31 Q CB 0.644 29.477 28.738 0.158 0.000 1.215 31 Q HN 0.475 nan 8.270 nan 0.000 0.470 32 T N 0.053 114.393 114.554 -0.356 0.000 2.766 32 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 32 T C -0.235 174.086 174.700 -0.631 0.000 1.024 32 T CA -0.216 61.698 62.100 -0.311 0.000 1.018 32 T CB 0.530 69.288 68.868 -0.184 0.000 1.002 32 T HN 0.372 nan 8.240 nan 0.000 0.532 33 F N -1.094 118.828 119.950 -0.048 0.000 2.708 33 F HA 0.391 4.918 4.527 -0.000 0.000 0.309 33 F C -0.299 175.455 175.800 -0.078 0.000 1.120 33 F CA -1.356 56.602 58.000 -0.070 0.000 0.978 33 F CB 2.081 41.004 39.000 -0.128 0.000 1.283 33 F HN 0.461 nan 8.300 nan 0.000 0.439 34 K N 2.379 122.851 120.400 0.121 0.000 2.172 34 K HA 0.795 5.115 4.320 -0.000 0.000 0.276 34 K C -0.813 175.759 176.600 -0.047 0.000 1.013 34 K CA -0.780 55.532 56.287 0.042 0.000 0.913 34 K CB 1.913 34.373 32.500 -0.067 0.000 1.055 34 K HN 0.448 nan 8.250 nan 0.000 0.461 35 V N -1.356 118.477 119.914 -0.135 0.000 3.206 35 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 35 V C -0.920 174.871 176.094 -0.504 0.000 1.257 35 V CA -1.071 61.002 62.300 -0.378 0.000 1.057 35 V CB 1.910 33.398 31.823 -0.558 0.000 1.075 35 V HN 0.393 nan 8.190 nan 0.000 0.443 36 V N 1.382 120.871 119.914 -0.710 0.000 2.483 36 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 36 V C -0.725 175.039 176.094 -0.550 0.000 1.035 36 V CA -0.170 61.776 62.300 -0.591 0.000 0.896 36 V CB 1.494 32.824 31.823 -0.821 0.000 0.986 36 V HN 0.747 nan 8.190 nan 0.000 0.447 37 F N 2.982 122.877 119.950 -0.091 0.000 2.335 37 F HA 0.324 4.851 4.527 0.000 0.000 0.365 37 F C 0.394 176.171 175.800 -0.038 0.000 1.122 37 F CA -0.331 57.636 58.000 -0.056 0.000 1.151 37 F CB 0.811 39.800 39.000 -0.018 0.000 1.282 37 F HN 0.439 nan 8.300 nan 0.000 0.513 38 D N 2.189 122.553 120.400 -0.061 0.000 2.317 38 D HA 0.083 4.723 4.640 -0.000 0.000 0.234 38 D C 0.975 177.181 176.300 -0.157 0.000 1.112 38 D CA -0.259 53.667 54.000 -0.123 0.000 0.840 38 D CB 1.180 41.907 40.800 -0.121 0.000 1.078 38 D HN 0.518 nan 8.370 nan 0.000 0.486 39 T N 0.326 114.691 114.554 -0.315 0.000 3.317 39 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 39 T C 1.223 175.935 174.700 0.021 0.000 1.106 39 T CA -0.078 61.812 62.100 -0.351 0.000 0.986 39 T CB 0.083 68.403 68.868 -0.912 0.000 1.010 39 T HN 0.318 nan 8.240 nan 0.000 0.560 40 G N 0.436 109.274 108.800 0.063 0.000 3.596 40 G HA2 0.455 4.415 3.960 -0.000 0.000 0.274 40 G HA3 0.455 4.415 3.960 -0.000 0.000 0.274 40 G C 0.117 175.131 174.900 0.190 0.000 1.007 40 G CA 0.118 45.314 45.100 0.160 0.000 0.825 40 G HN 0.746 nan 8.290 nan 0.000 0.508 41 S N -1.271 114.542 115.700 0.188 0.000 2.671 41 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 41 S C -0.468 174.237 174.600 0.174 0.000 1.165 41 S CA -0.364 57.968 58.200 0.220 0.000 0.822 41 S CB 1.878 65.317 63.200 0.397 0.000 1.150 41 S HN -0.004 nan 8.310 nan 0.000 0.479 42 S N 1.166 116.959 115.700 0.155 0.000 2.740 42 S HA 0.450 4.920 4.470 -0.000 0.000 0.244 42 S C -0.847 173.829 174.600 0.127 0.000 1.101 42 S CA -0.580 57.697 58.200 0.129 0.000 1.123 42 S CB -0.592 62.679 63.200 0.118 0.000 1.012 42 S HN 0.663 nan 8.310 nan 0.000 0.491 43 N N 0.171 118.972 118.700 0.168 0.000 2.328 43 N HA 0.631 5.371 4.740 -0.000 0.000 0.299 43 N C -0.954 174.650 175.510 0.158 0.000 1.179 43 N CA -0.564 52.589 53.050 0.172 0.000 0.793 43 N CB 1.397 40.008 38.487 0.207 0.000 1.366 43 N HN -0.025 nan 8.380 nan 0.000 0.493 44 V N 1.776 121.769 119.914 0.131 0.000 2.617 44 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 44 V C -0.751 175.424 176.094 0.135 0.000 1.048 44 V CA -0.405 61.909 62.300 0.023 0.000 0.964 44 V CB 0.763 32.596 31.823 0.017 0.000 1.004 44 V HN 0.677 nan 8.190 nan 0.000 0.466 45 W N 2.925 124.172 121.300 -0.088 0.000 3.479 45 W HA 0.788 5.448 4.660 -0.000 0.000 0.304 45 W C -2.348 174.030 176.519 -0.236 0.000 1.243 45 W CA -1.032 56.262 57.345 -0.085 0.000 1.202 45 W CB 1.059 30.483 29.460 -0.060 0.000 1.346 45 W HN 0.374 nan 8.180 nan 0.000 0.539 46 V N 2.095 122.063 119.914 0.090 0.000 2.760 46 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 46 V C -1.981 174.071 176.094 -0.070 0.000 1.077 46 V CA -2.237 59.888 62.300 -0.291 0.000 0.910 46 V CB 2.154 33.442 31.823 -0.892 0.000 1.008 46 V HN 0.346 nan 8.190 nan 0.000 0.424 47 P HA 0.079 nan 4.420 nan 0.000 0.268 47 P C -0.288 177.017 177.300 0.009 0.000 1.208 47 P CA 0.418 63.502 63.100 -0.027 0.000 0.777 47 P CB 1.087 32.776 31.700 -0.019 0.000 0.875 48 S N 0.413 116.106 115.700 -0.010 0.000 2.651 48 S HA 0.270 4.740 4.470 -0.000 0.000 0.291 48 S C 1.604 176.246 174.600 0.071 0.000 1.141 48 S CA -0.186 58.050 58.200 0.060 0.000 1.027 48 S CB 0.536 63.737 63.200 0.001 0.000 1.043 48 S HN 0.450 nan 8.310 nan 0.000 0.530 49 S N 2.572 118.327 115.700 0.092 0.000 2.382 49 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 49 S C 2.002 176.634 174.600 0.054 0.000 1.027 49 S CA 1.317 59.551 58.200 0.056 0.000 0.991 49 S CB -1.113 62.099 63.200 0.019 0.000 0.823 49 S HN 0.945 nan 8.310 nan 0.000 0.469 50 K N 0.158 120.607 120.400 0.081 0.000 2.574 50 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 50 K C 0.776 177.410 176.600 0.056 0.000 1.035 50 K CA 0.821 57.164 56.287 0.092 0.000 0.982 50 K CB -1.734 30.879 32.500 0.189 0.000 0.795 50 K HN 0.599 nan 8.250 nan 0.000 0.491 51 c N 2.201 120.814 118.600 0.022 0.000 2.540 51 c HA 0.443 5.013 4.570 -0.000 0.000 0.377 51 c C 0.572 174.694 174.090 0.052 0.000 1.274 51 c CA -0.705 55.610 56.329 -0.023 0.000 1.718 51 c CB -1.718 40.752 42.510 -0.066 0.000 2.391 51 c HN 0.579 nan 8.230 nan 0.000 0.565 52 S N 4.004 119.760 115.700 0.093 0.000 2.544 52 S HA 0.234 4.704 4.470 -0.000 0.000 0.290 52 S C 1.734 176.469 174.600 0.226 0.000 1.276 52 S CA 0.619 58.915 58.200 0.159 0.000 1.075 52 S CB 0.649 63.962 63.200 0.187 0.000 0.849 52 S HN 1.055 nan 8.310 nan 0.000 0.494 53 R N 3.907 124.486 120.500 0.132 0.000 2.270 53 R HA -0.243 4.097 4.340 -0.000 0.000 0.260 53 R C 1.864 178.239 176.300 0.125 0.000 1.127 53 R CA 2.692 58.857 56.100 0.109 0.000 0.969 53 R CB -2.076 28.263 30.300 0.065 0.000 0.918 53 R HN 0.836 nan 8.270 nan 0.000 0.455 54 L N -1.642 119.637 121.223 0.093 0.000 2.450 54 L HA -0.082 4.258 4.340 -0.000 0.000 0.225 54 L C 0.567 177.350 176.870 -0.145 0.000 1.145 54 L CA 0.670 55.482 54.840 -0.047 0.000 0.801 54 L CB -0.593 41.373 42.059 -0.155 0.000 0.924 54 L HN 0.429 nan 8.230 nan 0.000 0.447 55 Y N 0.696 121.029 120.300 0.054 0.000 2.676 55 Y HA 0.114 4.664 4.550 -0.000 0.000 0.338 55 Y C 1.839 177.805 175.900 0.110 0.000 1.057 55 Y CA -0.418 57.719 58.100 0.063 0.000 1.314 55 Y CB 0.429 38.909 38.460 0.034 0.000 1.164 55 Y HN -0.006 nan 8.280 nan 0.000 0.509 56 T N 0.489 115.163 114.554 0.200 0.000 2.649 56 T HA -0.392 3.958 4.350 -0.000 0.000 0.268 56 T C 2.250 177.147 174.700 0.328 0.000 1.036 56 T CA 1.732 63.972 62.100 0.232 0.000 1.157 56 T CB -0.273 68.657 68.868 0.102 0.000 0.861 56 T HN 0.737 nan 8.240 nan 0.000 0.445 57 A N 1.189 124.186 122.820 0.295 0.000 1.863 57 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 57 A C 2.809 180.615 177.584 0.370 0.000 1.233 57 A CA 2.101 54.343 52.037 0.342 0.000 0.655 57 A CB -1.596 17.560 19.000 0.259 0.000 0.839 57 A HN 0.664 nan 8.150 nan 0.000 0.454 58 c N -1.648 117.098 118.600 0.244 0.000 2.388 58 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 58 c C 2.774 176.957 174.090 0.156 0.000 1.210 58 c CA 1.271 57.697 56.329 0.161 0.000 1.743 58 c CB -1.498 41.067 42.510 0.091 0.000 2.047 58 c HN 0.616 nan 8.230 nan 0.000 0.458 59 V N -0.371 119.616 119.914 0.121 0.000 2.380 59 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 59 V C 1.481 177.419 176.094 -0.259 0.000 1.063 59 V CA 1.981 64.240 62.300 -0.068 0.000 1.055 59 V CB -0.666 31.095 31.823 -0.102 0.000 0.657 59 V HN 0.701 nan 8.190 nan 0.000 0.455 60 Y N 0.084 120.430 120.300 0.076 0.000 2.537 60 Y HA 0.398 4.948 4.550 -0.000 0.000 0.303 60 Y C 0.473 176.315 175.900 -0.098 0.000 1.176 60 Y CA -0.360 57.724 58.100 -0.027 0.000 1.273 60 Y CB -0.338 38.068 38.460 -0.090 0.000 1.110 60 Y HN 0.510 nan 8.280 nan 0.000 0.518 61 H N -1.618 117.475 119.070 0.038 0.000 2.821 61 H HA 0.301 4.857 4.556 -0.000 0.000 0.373 61 H C -0.267 175.095 175.328 0.057 0.000 1.165 61 H CA -1.368 54.705 56.048 0.042 0.000 1.154 61 H CB 1.079 30.871 29.762 0.050 0.000 1.765 61 H HN -0.228 nan 8.280 nan 0.000 0.549 62 K N 2.421 122.954 120.400 0.222 0.000 2.485 62 K HA 0.132 4.452 4.320 -0.000 0.000 0.277 62 K C -0.768 176.060 176.600 0.381 0.000 0.990 62 K CA 0.169 56.578 56.287 0.204 0.000 0.994 62 K CB 0.115 32.704 32.500 0.149 0.000 0.906 62 K HN 0.638 nan 8.250 nan 0.000 0.488 63 L N 1.006 122.475 121.223 0.410 0.000 2.466 63 L HA 0.495 4.835 4.340 -0.000 0.000 0.258 63 L C -0.628 176.573 176.870 0.552 0.000 0.973 63 L CA -1.165 53.941 54.840 0.442 0.000 0.826 63 L CB 1.249 43.432 42.059 0.207 0.000 1.372 63 L HN 0.461 nan 8.230 nan 0.000 0.409 64 F N 2.777 122.921 119.950 0.323 0.000 2.471 64 F HA 0.323 4.850 4.527 0.000 0.000 0.353 64 F C -0.109 175.786 175.800 0.157 0.000 1.113 64 F CA 0.090 58.297 58.000 0.345 0.000 1.262 64 F CB 0.788 39.916 39.000 0.212 0.000 1.146 64 F HN 0.752 nan 8.300 nan 0.000 0.578 65 D N 5.291 125.398 120.400 -0.489 0.000 2.386 65 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 65 D C 0.282 176.182 176.300 -0.667 0.000 1.336 65 D CA -0.425 53.310 54.000 -0.441 0.000 0.976 65 D CB 1.101 41.780 40.800 -0.202 0.000 1.257 65 D HN 0.644 nan 8.370 nan 0.000 0.570 66 A N 3.011 125.333 122.820 -0.829 0.000 1.958 66 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 66 A C 2.152 179.409 177.584 -0.544 0.000 1.178 66 A CA 2.486 53.963 52.037 -0.934 0.000 0.642 66 A CB -0.857 17.211 19.000 -1.554 0.000 0.816 66 A HN 0.747 nan 8.150 nan 0.000 0.453 67 S N 0.982 116.450 115.700 -0.388 0.000 2.426 67 S HA -0.268 4.202 4.470 -0.000 0.000 0.253 67 S C 0.539 175.036 174.600 -0.173 0.000 1.104 67 S CA 1.687 59.759 58.200 -0.214 0.000 1.158 67 S CB -0.985 62.114 63.200 -0.168 0.000 1.043 67 S HN 0.679 nan 8.310 nan 0.000 0.443 68 D N 2.244 122.524 120.400 -0.200 0.000 3.134 68 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 68 D C -0.122 176.121 176.300 -0.095 0.000 1.273 68 D CA 0.192 54.116 54.000 -0.126 0.000 0.904 68 D CB -0.344 40.390 40.800 -0.109 0.000 1.089 68 D HN 0.516 nan 8.370 nan 0.000 0.478 69 S N -1.764 113.902 115.700 -0.057 0.000 2.653 69 S HA 0.216 4.686 4.470 -0.000 0.000 0.268 69 S C 1.009 175.667 174.600 0.097 0.000 1.153 69 S CA -0.721 57.504 58.200 0.041 0.000 1.036 69 S CB 1.390 64.657 63.200 0.111 0.000 1.103 69 S HN -0.040 nan 8.310 nan 0.000 0.466 70 S N 3.381 119.129 115.700 0.080 0.000 2.390 70 S HA -0.246 4.224 4.470 -0.000 0.000 0.234 70 S C 1.875 176.546 174.600 0.119 0.000 1.063 70 S CA 2.091 60.341 58.200 0.084 0.000 1.108 70 S CB -1.050 62.188 63.200 0.064 0.000 0.975 70 S HN 1.411 nan 8.310 nan 0.000 0.442 71 S N 0.068 115.856 115.700 0.147 0.000 2.593 71 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 71 S C 0.392 175.127 174.600 0.225 0.000 0.966 71 S CA -0.415 57.879 58.200 0.157 0.000 0.914 71 S CB -0.734 62.553 63.200 0.144 0.000 0.776 71 S HN 0.544 nan 8.310 nan 0.000 0.523 72 Y N 3.982 124.359 120.300 0.129 0.000 2.730 72 Y HA 0.301 4.851 4.550 -0.000 0.000 0.357 72 Y C 0.504 176.467 175.900 0.104 0.000 1.167 72 Y CA -0.537 57.661 58.100 0.162 0.000 1.579 72 Y CB -0.282 38.281 38.460 0.170 0.000 1.262 72 Y HN 0.162 nan 8.280 nan 0.000 0.510 73 K N 4.216 124.559 120.400 -0.096 0.000 2.440 73 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 73 K C -0.783 175.501 176.600 -0.527 0.000 1.044 73 K CA -0.391 55.762 56.287 -0.223 0.000 0.962 73 K CB 0.481 32.942 32.500 -0.065 0.000 1.269 73 K HN 0.864 nan 8.250 nan 0.000 0.505 74 H N -0.917 117.841 119.070 -0.521 0.000 2.987 74 H HA 0.353 4.909 4.556 -0.000 0.000 0.316 74 H C -1.904 173.285 175.328 -0.231 0.000 1.380 74 H CA -1.147 54.599 56.048 -0.503 0.000 1.160 74 H CB 0.597 29.897 29.762 -0.770 0.000 1.865 74 H HN 0.651 nan 8.280 nan 0.000 0.521 75 N N -0.703 117.781 118.700 -0.360 0.000 2.405 75 N HA 0.488 5.228 4.740 -0.000 0.000 0.285 75 N C -0.185 175.142 175.510 -0.305 0.000 1.262 75 N CA 0.130 52.982 53.050 -0.330 0.000 0.773 75 N CB 2.290 40.683 38.487 -0.157 0.000 1.490 75 N HN 0.958 nan 8.380 nan 0.000 0.486 76 G N 0.024 108.670 108.800 -0.255 0.000 4.100 76 G HA2 0.116 4.076 3.960 -0.000 0.000 0.294 76 G HA3 0.116 4.076 3.960 -0.000 0.000 0.294 76 G C -0.394 174.460 174.900 -0.077 0.000 1.040 76 G CA -0.140 44.835 45.100 -0.209 0.000 0.829 76 G HN 0.506 nan 8.290 nan 0.000 0.505 77 T N 2.097 116.633 114.554 -0.030 0.000 2.902 77 T HA 0.442 4.792 4.350 -0.000 0.000 0.301 77 T C 0.629 175.358 174.700 0.047 0.000 1.012 77 T CA 0.562 62.658 62.100 -0.006 0.000 1.151 77 T CB 0.767 69.626 68.868 -0.016 0.000 0.946 77 T HN 0.597 nan 8.240 nan 0.000 0.542 78 E N 3.376 123.593 120.200 0.029 0.000 2.316 78 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 78 E C -0.114 176.488 176.600 0.004 0.000 1.029 78 E CA -0.583 55.841 56.400 0.041 0.000 0.871 78 E CB 0.120 29.830 29.700 0.016 0.000 1.022 78 E HN 0.774 nan 8.360 nan 0.000 0.418 79 L N -1.011 120.203 121.223 -0.015 0.000 2.354 79 L HA 0.968 5.308 4.340 -0.000 0.000 0.264 79 L C -0.395 176.424 176.870 -0.084 0.000 1.008 79 L CA -0.734 54.078 54.840 -0.046 0.000 0.819 79 L CB 2.741 44.772 42.059 -0.046 0.000 1.339 79 L HN 0.344 nan 8.230 nan 0.000 0.420 80 T N 3.349 117.846 114.554 -0.095 0.000 2.841 80 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 80 T C -0.744 173.860 174.700 -0.161 0.000 0.991 80 T CA -0.291 61.734 62.100 -0.125 0.000 0.966 80 T CB 1.418 70.234 68.868 -0.087 0.000 0.962 80 T HN 0.452 nan 8.240 nan 0.000 0.438 81 L N 3.313 124.396 121.223 -0.235 0.000 2.319 81 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 81 L C 0.575 177.248 176.870 -0.329 0.000 1.005 81 L CA -0.513 54.117 54.840 -0.349 0.000 0.828 81 L CB 1.291 43.040 42.059 -0.516 0.000 1.227 81 L HN 0.370 nan 8.230 nan 0.000 0.415 82 R N 2.794 123.122 120.500 -0.287 0.000 3.070 82 R HA 0.331 4.671 4.340 -0.000 0.000 0.252 82 R C -0.955 175.280 176.300 -0.108 0.000 1.370 82 R CA -0.550 55.466 56.100 -0.139 0.000 1.482 82 R CB 0.159 30.415 30.300 -0.073 0.000 1.220 82 R HN 0.400 nan 8.270 nan 0.000 0.622 83 Y N 0.125 120.480 120.300 0.091 0.000 2.457 83 Y HA -0.133 4.417 4.550 -0.000 0.000 0.341 83 Y C 1.979 177.940 175.900 0.103 0.000 1.240 83 Y CA 0.425 58.600 58.100 0.125 0.000 1.437 83 Y CB 0.878 39.463 38.460 0.208 0.000 1.328 83 Y HN 0.473 nan 8.280 nan 0.000 0.588 84 S N -0.967 114.880 115.700 0.246 0.000 2.484 84 S HA -0.220 4.250 4.470 -0.000 0.000 0.250 84 S C 1.285 175.980 174.600 0.158 0.000 0.995 84 S CA 1.656 59.954 58.200 0.163 0.000 0.967 84 S CB -0.887 62.395 63.200 0.137 0.000 0.752 84 S HN 0.879 nan 8.310 nan 0.000 0.517 85 T N -3.628 111.043 114.554 0.195 0.000 3.044 85 T HA 0.626 4.976 4.350 -0.000 0.000 0.260 85 T C 0.660 175.455 174.700 0.159 0.000 1.019 85 T CA 0.173 62.353 62.100 0.134 0.000 0.921 85 T CB 0.616 69.525 68.868 0.067 0.000 1.053 85 T HN 0.849 nan 8.240 nan 0.000 0.533 86 G N -0.077 108.872 108.800 0.248 0.000 2.321 86 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 86 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 86 G C -1.550 173.504 174.900 0.257 0.000 1.287 86 G CA -0.536 44.720 45.100 0.260 0.000 0.846 86 G HN 0.219 nan 8.290 nan 0.000 0.508 87 T N -0.460 114.203 114.554 0.181 0.000 2.924 87 T HA 0.815 5.165 4.350 -0.000 0.000 0.291 87 T C -0.243 174.439 174.700 -0.031 0.000 1.045 87 T CA -0.106 62.030 62.100 0.061 0.000 1.015 87 T CB 1.706 70.580 68.868 0.011 0.000 1.103 87 T HN 1.619 nan 8.240 nan 0.000 0.496 88 V N -0.981 118.817 119.914 -0.194 0.000 3.159 88 V HA 1.021 5.141 4.120 -0.000 0.000 0.308 88 V C -0.969 174.903 176.094 -0.370 0.000 1.190 88 V CA -1.184 60.864 62.300 -0.420 0.000 1.037 88 V CB 1.816 33.148 31.823 -0.817 0.000 1.060 88 V HN 1.129 nan 8.190 nan 0.000 0.437 89 S N -0.490 114.975 115.700 -0.391 0.000 2.548 89 S HA 0.975 5.445 4.470 -0.000 0.000 0.278 89 S C -0.403 174.026 174.600 -0.284 0.000 1.150 89 S CA 0.002 58.036 58.200 -0.277 0.000 0.907 89 S CB 1.240 64.330 63.200 -0.182 0.000 1.108 89 S HN 2.437 nan 8.310 nan 0.000 0.459 90 G N 0.982 109.647 108.800 -0.224 0.000 2.488 90 G HA2 0.634 4.594 3.960 -0.000 0.000 0.301 90 G HA3 0.634 4.594 3.960 -0.000 0.000 0.301 90 G C -1.124 173.716 174.900 -0.099 0.000 1.339 90 G CA -0.597 44.367 45.100 -0.226 0.000 0.803 90 G HN 1.161 nan 8.290 nan 0.000 0.482 91 F N -0.757 119.147 119.950 -0.076 0.000 2.450 91 F HA 0.915 5.442 4.527 -0.000 0.000 0.361 91 F C -0.275 175.475 175.800 -0.083 0.000 1.092 91 F CA -1.358 56.600 58.000 -0.070 0.000 1.105 91 F CB 0.565 39.536 39.000 -0.049 0.000 1.458 91 F HN 0.481 nan 8.300 nan 0.000 0.496 92 L N -0.832 120.525 121.223 0.222 0.000 2.350 92 L HA 0.877 5.217 4.340 -0.000 0.000 0.260 92 L C -0.694 176.186 176.870 0.016 0.000 1.015 92 L CA -1.173 53.666 54.840 -0.002 0.000 0.821 92 L CB 1.221 43.250 42.059 -0.049 0.000 1.370 92 L HN 0.712 nan 8.230 nan 0.000 0.416 93 S N -0.428 115.106 115.700 -0.276 0.000 2.811 93 S HA 0.751 5.221 4.470 -0.000 0.000 0.311 93 S C -1.168 173.287 174.600 -0.242 0.000 1.152 93 S CA -0.749 57.322 58.200 -0.215 0.000 0.864 93 S CB 1.892 64.993 63.200 -0.165 0.000 1.226 93 S HN 0.692 nan 8.310 nan 0.000 0.541 94 Q N 0.296 120.058 119.800 -0.063 0.000 2.359 94 Q HA 0.610 4.950 4.340 -0.000 0.000 0.274 94 Q C -1.845 174.299 176.000 0.240 0.000 1.074 94 Q CA -0.389 55.449 55.803 0.058 0.000 0.810 94 Q CB 1.917 30.653 28.738 -0.003 0.000 1.342 94 Q HN 0.703 nan 8.270 nan 0.000 0.427 95 D N 0.499 121.081 120.400 0.304 0.000 3.242 95 D HA 0.232 4.872 4.640 -0.000 0.000 0.357 95 D C -1.626 174.824 176.300 0.249 0.000 1.486 95 D CA -0.343 53.863 54.000 0.343 0.000 0.817 95 D CB 0.483 41.618 40.800 0.560 0.000 1.424 95 D HN 0.521 nan 8.370 nan 0.000 0.502 96 I N -0.481 120.208 120.570 0.199 0.000 2.530 96 I HA 0.672 4.842 4.170 -0.000 0.000 0.297 96 I C -0.566 175.587 176.117 0.059 0.000 1.011 96 I CA -0.867 60.504 61.300 0.119 0.000 1.107 96 I CB 1.720 39.782 38.000 0.102 0.000 1.285 96 I HN 0.116 nan 8.210 nan 0.000 0.436 97 I N 3.605 124.190 120.570 0.025 0.000 2.404 97 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 97 I C -0.031 176.095 176.117 0.016 0.000 0.992 97 I CA -0.137 61.148 61.300 -0.025 0.000 1.149 97 I CB 1.997 39.965 38.000 -0.053 0.000 1.315 97 I HN 0.605 nan 8.210 nan 0.000 0.446 98 T N 5.612 120.179 114.554 0.022 0.000 2.756 98 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 98 T C -0.249 174.474 174.700 0.039 0.000 0.985 98 T CA -0.442 61.677 62.100 0.031 0.000 0.955 98 T CB 0.924 69.810 68.868 0.031 0.000 0.930 98 T HN 0.186 nan 8.240 nan 0.000 0.451 99 V N 3.349 123.290 119.914 0.045 0.000 2.304 99 V HA 0.531 4.651 4.120 -0.000 0.000 0.269 99 V C 1.055 177.160 176.094 0.018 0.000 1.036 99 V CA -0.646 61.693 62.300 0.065 0.000 0.840 99 V CB 0.406 32.281 31.823 0.087 0.000 1.036 99 V HN 1.193 nan 8.190 nan 0.000 0.466 100 G N 4.175 112.985 108.800 0.016 0.000 2.296 100 G HA2 0.128 4.088 3.960 -0.000 0.000 0.263 100 G HA3 0.128 4.088 3.960 -0.000 0.000 0.263 100 G C 1.151 176.049 174.900 -0.004 0.000 0.887 100 G CA 0.650 45.744 45.100 -0.010 0.000 1.318 100 G HN 1.969 nan 8.290 nan 0.000 0.403 101 G N 0.352 109.157 108.800 0.009 0.000 3.206 101 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 101 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 101 G C 0.540 175.449 174.900 0.015 0.000 1.350 101 G CA 0.428 45.535 45.100 0.011 0.000 0.836 101 G HN 1.456 nan 8.290 nan 0.000 0.548 102 I N 2.800 123.379 120.570 0.014 0.000 2.441 102 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 102 I C 0.488 176.618 176.117 0.021 0.000 1.049 102 I CA 0.217 61.526 61.300 0.015 0.000 1.381 102 I CB 1.734 39.740 38.000 0.011 0.000 1.409 102 I HN 0.165 nan 8.210 nan 0.000 0.523 103 T N 6.527 121.094 114.554 0.022 0.000 2.795 103 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 103 T C -0.416 174.302 174.700 0.030 0.000 0.980 103 T CA -0.510 61.608 62.100 0.030 0.000 1.012 103 T CB 1.034 69.922 68.868 0.033 0.000 0.936 103 T HN 0.429 nan 8.240 nan 0.000 0.457 104 V N 0.470 120.406 119.914 0.038 0.000 3.147 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 104 V C -0.239 175.890 176.094 0.057 0.000 1.209 104 V CA -1.112 61.212 62.300 0.039 0.000 1.023 104 V CB 1.912 33.754 31.823 0.033 0.000 1.059 104 V HN 0.698 nan 8.190 nan 0.000 0.435 105 T N 3.211 117.802 114.554 0.061 0.000 2.747 105 T HA 0.537 4.887 4.350 -0.000 0.000 0.301 105 T C -0.322 174.435 174.700 0.095 0.000 0.952 105 T CA 0.229 62.378 62.100 0.081 0.000 0.983 105 T CB 0.604 69.511 68.868 0.065 0.000 0.930 105 T HN 0.896 nan 8.240 nan 0.000 0.494 106 Q N 3.047 122.927 119.800 0.135 0.000 2.351 106 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 106 Q C -0.926 175.193 176.000 0.199 0.000 1.077 106 Q CA -0.892 54.998 55.803 0.146 0.000 0.843 106 Q CB 1.058 29.877 28.738 0.136 0.000 1.367 106 Q HN 0.355 nan 8.270 nan 0.000 0.449 107 M N 3.910 123.601 119.600 0.151 0.000 2.108 107 M HA 0.382 4.862 4.480 -0.000 0.000 0.354 107 M C -1.104 175.313 176.300 0.196 0.000 1.229 107 M CA -0.157 55.205 55.300 0.103 0.000 1.081 107 M CB -0.273 32.358 32.600 0.051 0.000 1.606 107 M HN 0.650 nan 8.290 nan 0.000 0.467 108 F N -0.302 119.655 119.950 0.011 0.000 2.603 108 F HA 0.899 5.425 4.527 -0.000 0.000 0.317 108 F C 0.422 176.214 175.800 -0.014 0.000 1.066 108 F CA -1.434 56.556 58.000 -0.017 0.000 0.941 108 F CB 0.887 39.834 39.000 -0.088 0.000 1.291 108 F HN 0.563 nan 8.300 nan 0.000 0.472 109 G N 0.828 109.721 108.800 0.154 0.000 2.403 109 G HA2 0.393 4.353 3.960 -0.000 0.000 0.259 109 G HA3 0.393 4.353 3.960 -0.000 0.000 0.259 109 G C -1.086 173.805 174.900 -0.014 0.000 1.244 109 G CA -0.610 44.474 45.100 -0.028 0.000 0.849 109 G HN 0.755 nan 8.290 nan 0.000 0.532 110 E N 1.182 121.177 120.200 -0.342 0.000 2.115 110 E HA 0.279 4.629 4.350 -0.000 0.000 0.282 110 E C -0.085 176.236 176.600 -0.465 0.000 0.987 110 E CA -0.505 55.710 56.400 -0.308 0.000 0.797 110 E CB 2.159 31.545 29.700 -0.523 0.000 1.086 110 E HN 0.199 nan 8.360 nan 0.000 0.397 111 V N 2.759 122.507 119.914 -0.276 0.000 3.336 111 V HA 0.159 4.279 4.120 -0.000 0.000 0.304 111 V C 0.680 176.565 176.094 -0.349 0.000 1.073 111 V CA 0.558 62.632 62.300 -0.376 0.000 1.074 111 V CB 1.699 33.236 31.823 -0.477 0.000 1.161 111 V HN 0.994 nan 8.190 nan 0.000 0.460 112 T N -0.811 113.517 114.554 -0.378 0.000 3.705 112 T HA 0.117 4.467 4.350 -0.000 0.000 0.267 112 T C 0.393 174.730 174.700 -0.606 0.000 0.954 112 T CA -0.197 61.690 62.100 -0.355 0.000 1.149 112 T CB -0.213 68.527 68.868 -0.213 0.000 1.118 112 T HN 0.644 nan 8.240 nan 0.000 0.414 113 E N 2.620 122.480 120.200 -0.566 0.000 2.257 113 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 113 E C -1.043 175.180 176.600 -0.628 0.000 1.049 113 E CA -0.070 55.852 56.400 -0.796 0.000 0.876 113 E CB 0.419 29.967 29.700 -0.253 0.000 1.035 113 E HN 0.472 nan 8.360 nan 0.000 0.419 114 M N 8.012 127.191 119.600 -0.702 0.000 2.073 114 M HA 0.312 4.792 4.480 -0.000 0.000 0.261 114 M C -2.666 173.676 176.300 0.069 0.000 0.928 114 M CA -2.040 53.047 55.300 -0.355 0.000 1.006 114 M CB 1.961 34.311 32.600 -0.417 0.000 1.893 114 M HN 0.288 nan 8.290 nan 0.000 0.440 115 P HA 0.113 nan 4.420 nan 0.000 0.268 115 P C 0.252 177.733 177.300 0.302 0.000 1.204 115 P CA 0.300 63.569 63.100 0.282 0.000 0.768 115 P CB 1.117 32.955 31.700 0.229 0.000 0.842 116 A N 4.530 127.482 122.820 0.221 0.000 1.873 116 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 116 A C 1.205 178.863 177.584 0.124 0.000 1.193 116 A CA 1.372 53.508 52.037 0.165 0.000 0.629 116 A CB -1.008 18.048 19.000 0.092 0.000 0.826 116 A HN 0.576 nan 8.150 nan 0.000 0.447 117 L N 0.899 122.179 121.223 0.094 0.000 2.255 117 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 117 L C -1.995 174.897 176.870 0.035 0.000 1.046 117 L CA -1.764 53.096 54.840 0.034 0.000 0.816 117 L CB 1.302 43.382 42.059 0.034 0.000 1.197 117 L HN 0.096 nan 8.230 nan 0.000 0.427 118 P HA 0.117 nan 4.420 nan 0.000 0.300 118 P C 0.900 178.024 177.300 -0.293 0.000 1.349 118 P CA 0.145 63.120 63.100 -0.209 0.000 1.054 118 P CB 0.266 31.803 31.700 -0.272 0.000 1.548 119 F N 0.000 119.958 119.950 0.012 0.000 2.529 119 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 119 F C 2.263 178.064 175.800 0.000 0.000 1.114 119 F CA 1.076 59.058 58.000 -0.030 0.000 1.467 119 F CB -0.558 38.437 39.000 -0.009 0.000 1.096 119 F HN -0.075 nan 8.300 nan 0.000 0.586 120 M N -0.451 119.218 119.600 0.115 0.000 2.447 120 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 120 M C 1.048 177.337 176.300 -0.018 0.000 1.095 120 M CA 1.357 56.708 55.300 0.086 0.000 1.125 120 M CB -0.074 32.553 32.600 0.044 0.000 1.389 120 M HN -0.134 nan 8.290 nan 0.000 0.459 121 L N 0.072 121.245 121.223 -0.083 0.000 2.672 121 L HA 0.414 4.754 4.340 -0.000 0.000 0.236 121 L C 0.281 177.045 176.870 -0.176 0.000 1.186 121 L CA -0.200 54.574 54.840 -0.110 0.000 0.977 121 L CB -2.583 39.413 42.059 -0.105 0.000 1.203 121 L HN 0.210 nan 8.230 nan 0.000 0.448 122 A N -0.266 122.410 122.820 -0.240 0.000 2.304 122 A HA 0.537 4.857 4.320 -0.000 0.000 0.314 122 A C 1.031 178.348 177.584 -0.444 0.000 1.187 122 A CA -0.443 51.300 52.037 -0.491 0.000 0.810 122 A CB 0.935 19.298 19.000 -1.062 0.000 1.183 122 A HN 0.173 nan 8.150 nan 0.000 0.487 123 E N 1.622 121.518 120.200 -0.505 0.000 2.409 123 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 123 E C 0.270 176.530 176.600 -0.567 0.000 1.024 123 E CA 0.641 56.723 56.400 -0.531 0.000 0.861 123 E CB -0.430 28.857 29.700 -0.689 0.000 0.788 123 E HN 0.748 nan 8.360 nan 0.000 0.521 124 F N -0.246 119.420 119.950 -0.473 0.000 2.321 124 F HA 0.391 4.918 4.527 -0.000 0.000 0.318 124 F C 1.113 176.801 175.800 -0.187 0.000 1.129 124 F CA -0.787 56.897 58.000 -0.527 0.000 1.074 124 F CB 0.491 39.219 39.000 -0.453 0.000 1.432 124 F HN -0.347 nan 8.300 nan 0.000 0.502 125 D N -1.247 119.178 120.400 0.042 0.000 2.504 125 D HA 0.246 4.886 4.640 -0.000 0.000 0.276 125 D C 0.755 176.917 176.300 -0.230 0.000 1.073 125 D CA 0.562 54.518 54.000 -0.073 0.000 0.905 125 D CB 1.110 41.940 40.800 0.051 0.000 1.350 125 D HN 0.693 nan 8.370 nan 0.000 0.496 126 G N 0.330 108.922 108.800 -0.347 0.000 3.166 126 G HA2 0.582 4.542 3.960 -0.000 0.000 0.267 126 G HA3 0.582 4.542 3.960 -0.000 0.000 0.267 126 G C -1.369 172.883 174.900 -1.081 0.000 1.256 126 G CA -0.269 44.255 45.100 -0.959 0.000 0.859 126 G HN -0.029 nan 8.290 nan 0.000 0.590 127 V N -0.878 118.269 119.914 -1.278 0.000 2.969 127 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 127 V C -1.051 174.644 176.094 -0.665 0.000 1.192 127 V CA -0.568 61.160 62.300 -0.953 0.000 0.962 127 V CB 2.085 33.337 31.823 -0.951 0.000 1.045 127 V HN 0.576 nan 8.190 nan 0.000 0.428 128 V N 3.004 122.608 119.914 -0.518 0.000 2.380 128 V HA 0.674 4.794 4.120 -0.000 0.000 0.286 128 V C 0.679 176.670 176.094 -0.171 0.000 1.015 128 V CA -0.123 61.979 62.300 -0.330 0.000 0.834 128 V CB 1.594 33.161 31.823 -0.426 0.000 1.009 128 V HN 1.025 nan 8.190 nan 0.000 0.428 129 G N 4.350 113.120 108.800 -0.051 0.000 2.572 129 G HA2 0.552 4.512 3.960 -0.000 0.000 0.261 129 G HA3 0.552 4.512 3.960 -0.000 0.000 0.261 129 G C 0.124 175.031 174.900 0.013 0.000 1.197 129 G CA -0.391 44.716 45.100 0.012 0.000 0.870 129 G HN 0.604 nan 8.290 nan 0.000 0.548 130 M N 1.516 121.113 119.600 -0.005 0.000 3.615 130 M HA 0.232 4.712 4.480 -0.000 0.000 0.484 130 M C 0.652 177.027 176.300 0.124 0.000 1.686 130 M CA -0.381 54.890 55.300 -0.049 0.000 0.713 130 M CB 1.013 33.401 32.600 -0.353 0.000 1.471 130 M HN 0.590 nan 8.290 nan 0.000 0.538 131 G N 0.443 109.325 108.800 0.136 0.000 2.568 131 G HA2 0.705 4.665 3.960 -0.000 0.000 0.293 131 G HA3 0.705 4.665 3.960 -0.000 0.000 0.293 131 G C -0.793 174.054 174.900 -0.088 0.000 1.347 131 G CA -0.405 44.778 45.100 0.138 0.000 1.039 131 G HN 0.127 nan 8.290 nan 0.000 0.523 132 F N -1.039 118.929 119.950 0.030 0.000 2.378 132 F HA 0.285 4.812 4.527 -0.000 0.000 0.319 132 F C 1.620 177.443 175.800 0.038 0.000 1.155 132 F CA -0.459 57.541 58.000 0.001 0.000 1.157 132 F CB 1.265 40.189 39.000 -0.126 0.000 1.252 132 F HN 0.264 nan 8.300 nan 0.000 0.550 133 I N 1.145 121.847 120.570 0.221 0.000 2.700 133 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 133 I C 1.794 177.979 176.117 0.114 0.000 1.219 133 I CA 1.445 62.828 61.300 0.137 0.000 1.463 133 I CB -0.634 37.432 38.000 0.109 0.000 1.092 133 I HN 0.584 nan 8.210 nan 0.000 0.452 134 E N 0.886 121.161 120.200 0.125 0.000 2.160 134 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 134 E C 1.459 178.099 176.600 0.067 0.000 0.991 134 E CA 1.494 57.935 56.400 0.069 0.000 0.810 134 E CB -0.236 29.483 29.700 0.032 0.000 0.742 134 E HN 0.745 nan 8.360 nan 0.000 0.466 135 Q N -0.743 119.113 119.800 0.093 0.000 2.165 135 Q HA 0.410 4.750 4.340 -0.000 0.000 0.245 135 Q C -0.489 175.550 176.000 0.065 0.000 0.841 135 Q CA -0.233 55.612 55.803 0.070 0.000 1.078 135 Q CB 0.799 29.584 28.738 0.078 0.000 1.169 135 Q HN 0.053 nan 8.270 nan 0.000 0.475 136 A N 1.859 124.721 122.820 0.069 0.000 2.395 136 A HA 0.357 4.677 4.320 -0.000 0.000 0.286 136 A C 0.085 177.689 177.584 0.035 0.000 1.193 136 A CA -0.409 51.665 52.037 0.062 0.000 0.852 136 A CB -0.148 18.892 19.000 0.068 0.000 1.118 136 A HN 0.556 nan 8.150 nan 0.000 0.524 137 I N 2.361 122.940 120.570 0.015 0.000 2.618 137 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 137 I C 1.454 177.572 176.117 0.001 0.000 1.146 137 I CA 1.575 62.869 61.300 -0.010 0.000 1.425 137 I CB 0.797 38.769 38.000 -0.048 0.000 1.383 137 I HN 0.999 nan 8.210 nan 0.000 0.562 138 G N 3.780 112.579 108.800 -0.002 0.000 2.176 138 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 138 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 138 G C 0.702 175.608 174.900 0.010 0.000 0.986 138 G CA 0.250 45.351 45.100 0.000 0.000 0.643 138 G HN 1.197 nan 8.290 nan 0.000 0.522 139 R N -2.096 118.415 120.500 0.018 0.000 3.022 139 R HA 0.128 4.468 4.340 -0.000 0.000 0.248 139 R C 0.275 176.593 176.300 0.030 0.000 0.874 139 R CA 1.849 57.965 56.100 0.026 0.000 0.626 139 R CB -2.539 27.773 30.300 0.019 0.000 1.255 139 R HN 1.866 nan 8.270 nan 0.000 0.496 140 V N 2.706 122.644 119.914 0.040 0.000 2.444 140 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 140 V C 0.991 177.120 176.094 0.058 0.000 1.022 140 V CA -0.287 62.038 62.300 0.043 0.000 0.850 140 V CB 1.971 33.819 31.823 0.043 0.000 0.992 140 V HN 0.854 nan 8.190 nan 0.000 0.426 141 T N 5.687 120.274 114.554 0.056 0.000 2.709 141 T HA 0.038 4.388 4.350 -0.000 0.000 0.269 141 T C -1.944 172.802 174.700 0.077 0.000 1.008 141 T CA -0.303 61.836 62.100 0.065 0.000 1.194 141 T CB -0.181 68.719 68.868 0.052 0.000 0.986 141 T HN 0.557 nan 8.240 nan 0.000 0.508 142 P HA 0.279 nan 4.420 nan 0.000 0.282 142 P C 1.225 178.596 177.300 0.118 0.000 1.249 142 P CA -0.888 62.277 63.100 0.107 0.000 0.806 142 P CB 1.306 33.078 31.700 0.119 0.000 0.984 143 I N 1.808 122.449 120.570 0.117 0.000 2.181 143 I HA -0.319 3.851 4.170 -0.000 0.000 0.247 143 I C 1.987 178.205 176.117 0.168 0.000 1.081 143 I CA 1.720 63.092 61.300 0.120 0.000 1.340 143 I CB -0.214 37.852 38.000 0.111 0.000 1.036 143 I HN 0.284 nan 8.210 nan 0.000 0.417 144 F N 1.217 121.182 119.950 0.025 0.000 2.039 144 F HA -0.278 4.249 4.527 -0.000 0.000 0.294 144 F C 2.312 178.155 175.800 0.071 0.000 1.130 144 F CA 1.743 59.768 58.000 0.042 0.000 1.189 144 F CB -0.287 38.760 39.000 0.079 0.000 0.983 144 F HN 0.073 nan 8.300 nan 0.000 0.471 145 D N 0.399 120.887 120.400 0.147 0.000 2.280 145 D HA -0.208 4.432 4.640 -0.000 0.000 0.206 145 D C 1.542 177.828 176.300 -0.023 0.000 0.988 145 D CA 1.015 55.037 54.000 0.036 0.000 0.886 145 D CB -0.350 40.510 40.800 0.100 0.000 0.914 145 D HN 0.399 nan 8.370 nan 0.000 0.473 146 N N 0.275 118.968 118.700 -0.012 0.000 2.290 146 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 146 N C 2.116 177.578 175.510 -0.081 0.000 1.016 146 N CA 0.121 53.156 53.050 -0.024 0.000 0.871 146 N CB -0.094 38.400 38.487 0.012 0.000 0.987 146 N HN 0.279 nan 8.380 nan 0.000 0.431 147 I N 1.018 121.502 120.570 -0.143 0.000 2.315 147 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 147 I C 1.650 177.639 176.117 -0.213 0.000 1.125 147 I CA 0.796 61.990 61.300 -0.176 0.000 1.392 147 I CB -0.063 37.800 38.000 -0.229 0.000 1.065 147 I HN 0.058 nan 8.210 nan 0.000 0.424 148 I N -0.154 120.231 120.570 -0.310 0.000 2.480 148 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 148 I C 2.606 178.663 176.117 -0.100 0.000 1.124 148 I CA 1.170 62.337 61.300 -0.220 0.000 1.444 148 I CB -1.023 36.813 38.000 -0.274 0.000 1.098 148 I HN 0.091 nan 8.210 nan 0.000 0.428 149 S N 0.924 116.584 115.700 -0.068 0.000 2.383 149 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 149 S C 1.553 176.139 174.600 -0.024 0.000 1.030 149 S CA 1.277 59.461 58.200 -0.028 0.000 1.002 149 S CB -0.344 62.850 63.200 -0.010 0.000 0.829 149 S HN 0.671 nan 8.310 nan 0.000 0.467 150 Q N 1.155 120.937 119.800 -0.031 0.000 2.212 150 Q HA 0.362 4.702 4.340 -0.000 0.000 0.213 150 Q C 0.624 176.611 176.000 -0.022 0.000 0.874 150 Q CA -0.147 55.645 55.803 -0.017 0.000 0.965 150 Q CB -0.413 28.320 28.738 -0.010 0.000 1.074 150 Q HN 0.244 nan 8.270 nan 0.000 0.473 151 G N 0.906 109.685 108.800 -0.035 0.000 2.889 151 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.299 151 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.299 151 G C 0.358 175.246 174.900 -0.020 0.000 0.318 151 G CA 0.621 45.698 45.100 -0.038 0.000 1.186 151 G HN 0.462 nan 8.290 nan 0.000 0.189 152 V N 4.372 124.273 119.914 -0.022 0.000 3.480 152 V HA 0.328 4.448 4.120 -0.000 0.000 0.263 152 V C 1.316 177.416 176.094 0.011 0.000 1.442 152 V CA 0.018 62.317 62.300 -0.002 0.000 1.053 152 V CB -0.308 31.514 31.823 -0.002 0.000 0.846 152 V HN 0.573 nan 8.190 nan 0.000 0.440 153 L N 1.114 122.342 121.223 0.008 0.000 2.479 153 L HA 0.322 4.662 4.340 -0.000 0.000 0.270 153 L C 2.103 179.005 176.870 0.053 0.000 1.236 153 L CA 0.907 55.772 54.840 0.042 0.000 0.823 153 L CB 0.113 42.206 42.059 0.057 0.000 1.098 153 L HN 0.362 nan 8.230 nan 0.000 0.500 154 K N 2.626 123.069 120.400 0.072 0.000 1.975 154 K HA -0.042 4.278 4.320 -0.000 0.000 0.217 154 K C 0.637 177.288 176.600 0.086 0.000 1.037 154 K CA 1.254 57.584 56.287 0.071 0.000 0.971 154 K CB -0.776 31.771 32.500 0.079 0.000 0.749 154 K HN 0.776 nan 8.250 nan 0.000 0.444 155 E N 1.091 121.362 120.200 0.118 0.000 2.214 155 E HA 0.235 4.585 4.350 -0.000 0.000 0.274 155 E C -1.155 175.547 176.600 0.169 0.000 0.977 155 E CA -0.463 56.015 56.400 0.130 0.000 0.827 155 E CB 1.422 31.208 29.700 0.143 0.000 1.130 155 E HN 0.656 nan 8.360 nan 0.000 0.394 156 D N 2.455 122.958 120.400 0.171 0.000 2.558 156 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 156 D C -0.350 176.165 176.300 0.359 0.000 1.143 156 D CA -0.286 53.850 54.000 0.227 0.000 1.010 156 D CB 0.061 40.947 40.800 0.144 0.000 1.068 156 D HN 0.237 nan 8.370 nan 0.000 0.511 157 V N -1.043 119.109 119.914 0.397 0.000 3.202 157 V HA 0.910 5.030 4.120 -0.000 0.000 0.306 157 V C -1.404 174.876 176.094 0.310 0.000 1.283 157 V CA -1.223 61.231 62.300 0.257 0.000 1.065 157 V CB 2.014 33.931 31.823 0.156 0.000 1.079 157 V HN 0.294 nan 8.190 nan 0.000 0.448 158 F N -0.267 119.727 119.950 0.074 0.000 2.654 158 F HA 0.969 5.496 4.527 -0.000 0.000 0.308 158 F C -0.533 175.268 175.800 0.000 0.000 1.108 158 F CA -0.341 57.644 58.000 -0.025 0.000 0.957 158 F CB 1.530 40.358 39.000 -0.288 0.000 1.309 158 F HN 0.820 nan 8.300 nan 0.000 0.446 159 S N 0.638 116.474 115.700 0.227 0.000 2.595 159 S HA 0.758 5.228 4.470 -0.000 0.000 0.281 159 S C -1.564 172.981 174.600 -0.093 0.000 1.117 159 S CA -0.826 57.437 58.200 0.104 0.000 0.873 159 S CB 2.045 65.246 63.200 0.001 0.000 1.108 159 S HN 0.604 nan 8.310 nan 0.000 0.477 160 F N 1.450 121.148 119.950 -0.420 0.000 2.458 160 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 160 F C -0.600 174.829 175.800 -0.618 0.000 1.114 160 F CA -0.705 57.021 58.000 -0.457 0.000 0.987 160 F CB 1.423 40.124 39.000 -0.498 0.000 1.130 160 F HN 0.719 nan 8.300 nan 0.000 0.458 161 Y N 4.169 124.248 120.300 -0.368 0.000 2.364 161 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 161 Y C -1.918 174.014 175.900 0.053 0.000 0.975 161 Y CA -1.443 56.513 58.100 -0.240 0.000 1.089 161 Y CB 0.772 39.129 38.460 -0.171 0.000 1.192 161 Y HN 0.397 nan 8.280 nan 0.000 0.454 162 Y N 4.723 124.714 120.300 -0.515 0.000 2.326 162 Y HA 0.290 4.840 4.550 -0.000 0.000 0.329 162 Y C 0.023 175.617 175.900 -0.511 0.000 0.973 162 Y CA -1.781 56.066 58.100 -0.422 0.000 1.162 162 Y CB 1.300 39.382 38.460 -0.631 0.000 1.147 162 Y HN 0.721 nan 8.280 nan 0.000 0.456 163 N N 1.761 120.327 118.700 -0.223 0.000 2.444 163 N HA 0.218 4.958 4.740 -0.000 0.000 0.255 163 N C 0.226 175.723 175.510 -0.022 0.000 1.255 163 N CA -0.296 52.581 53.050 -0.288 0.000 0.933 163 N CB 0.895 39.329 38.487 -0.088 0.000 1.143 163 N HN 0.599 nan 8.380 nan 0.000 0.453 164 R N 0.416 120.900 120.500 -0.027 0.000 2.652 164 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 164 R C -0.506 175.820 176.300 0.044 0.000 1.162 164 R CA 0.700 56.821 56.100 0.036 0.000 1.199 164 R CB 0.275 30.592 30.300 0.028 0.000 1.166 164 R HN 0.766 nan 8.270 nan 0.000 0.597 173 G N 0.722 109.521 108.800 -0.000 0.000 2.511 173 G HA2 0.517 4.477 3.960 -0.000 0.000 0.217 173 G HA3 0.517 4.477 3.960 -0.000 0.000 0.217 173 G C 0.560 175.497 174.900 0.061 0.000 1.133 173 G CA 0.678 45.747 45.100 -0.052 0.000 0.792 173 G HN 1.456 nan 8.290 nan 0.000 0.539 174 G N -1.493 107.394 108.800 0.145 0.000 2.320 174 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 174 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 174 G C -1.719 173.337 174.900 0.259 0.000 1.344 174 G CA -0.063 45.200 45.100 0.271 0.000 0.851 174 G HN 0.727 nan 8.290 nan 0.000 0.567 175 Q N -1.134 118.818 119.800 0.253 0.000 2.522 175 Q HA 0.706 5.046 4.340 -0.000 0.000 0.285 175 Q C -1.824 174.099 176.000 -0.128 0.000 0.982 175 Q CA -1.003 54.832 55.803 0.053 0.000 0.805 175 Q CB 2.015 30.802 28.738 0.081 0.000 1.457 175 Q HN 0.667 nan 8.270 nan 0.000 0.394 176 I N 1.425 121.818 120.570 -0.295 0.000 2.493 176 I HA 0.549 4.719 4.170 -0.000 0.000 0.298 176 I C -0.742 175.201 176.117 -0.289 0.000 0.998 176 I CA -1.264 59.704 61.300 -0.554 0.000 1.137 176 I CB 2.158 39.620 38.000 -0.897 0.000 1.310 176 I HN 0.403 nan 8.210 nan 0.000 0.445 177 V N 6.671 126.480 119.914 -0.174 0.000 2.487 177 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 177 V C -0.112 175.994 176.094 0.021 0.000 1.028 177 V CA -0.541 61.745 62.300 -0.024 0.000 0.860 177 V CB 1.942 33.824 31.823 0.098 0.000 0.991 177 V HN 0.462 nan 8.190 nan 0.000 0.427 178 L N 3.927 125.174 121.223 0.039 0.000 2.334 178 L HA 0.647 4.987 4.340 -0.000 0.000 0.277 178 L C 1.378 178.373 176.870 0.208 0.000 1.075 178 L CA 0.402 55.338 54.840 0.160 0.000 0.804 178 L CB 1.285 43.424 42.059 0.132 0.000 1.174 178 L HN 0.902 nan 8.230 nan 0.000 0.438 179 G N 1.622 110.610 108.800 0.314 0.000 2.168 179 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.263 179 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.263 179 G C 0.324 175.346 174.900 0.202 0.000 0.977 179 G CA 0.301 45.545 45.100 0.240 0.000 0.659 179 G HN 1.193 nan 8.290 nan 0.000 0.533 180 G N -1.720 107.208 108.800 0.214 0.000 2.696 180 G HA2 0.826 4.786 3.960 -0.000 0.000 0.151 180 G HA3 0.826 4.786 3.960 -0.000 0.000 0.151 180 G C -0.488 174.577 174.900 0.276 0.000 1.197 180 G CA 0.779 46.007 45.100 0.213 0.000 1.053 180 G HN 1.942 nan 8.290 nan 0.000 0.546 181 S N 0.108 115.995 115.700 0.311 0.000 2.481 181 S HA 0.352 4.822 4.470 -0.000 0.000 0.262 181 S C -1.877 172.961 174.600 0.396 0.000 1.061 181 S CA -0.557 57.919 58.200 0.461 0.000 1.039 181 S CB 1.634 65.201 63.200 0.612 0.000 1.170 181 S HN 0.674 nan 8.310 nan 0.000 0.437 182 D N 5.117 125.744 120.400 0.378 0.000 2.346 182 D HA 0.144 4.784 4.640 -0.000 0.000 0.267 182 D C -1.527 174.827 176.300 0.089 0.000 1.320 182 D CA -1.262 52.857 54.000 0.199 0.000 0.951 182 D CB 1.006 41.925 40.800 0.198 0.000 1.079 182 D HN 0.342 nan 8.370 nan 0.000 0.509 183 P HA 0.046 nan 4.420 nan 0.000 0.249 183 P C -0.183 176.805 177.300 -0.519 0.000 1.593 183 P CA 0.113 62.965 63.100 -0.413 0.000 0.896 183 P CB 0.305 31.889 31.700 -0.194 0.000 1.581 184 Q N -1.028 118.550 119.800 -0.370 0.000 2.135 184 Q HA 0.168 4.508 4.340 -0.000 0.000 0.231 184 Q C 0.003 175.746 176.000 -0.427 0.000 0.817 184 Q CA -0.069 55.505 55.803 -0.382 0.000 1.073 184 Q CB -0.115 28.414 28.738 -0.348 0.000 1.176 184 Q HN 0.597 nan 8.270 nan 0.000 0.478 185 H N -0.027 118.892 119.070 -0.253 0.000 2.651 185 H HA 0.253 4.809 4.556 -0.000 0.000 0.241 185 H C -1.168 174.194 175.328 0.057 0.000 1.225 185 H CA -0.438 55.518 56.048 -0.152 0.000 0.942 185 H CB 0.469 30.043 29.762 -0.313 0.000 1.996 185 H HN 0.143 nan 8.280 nan 0.000 0.600 186 Y N -2.660 117.628 120.300 -0.020 0.000 2.662 186 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 186 Y C -1.520 174.408 175.900 0.047 0.000 1.185 186 Y CA -1.464 56.655 58.100 0.031 0.000 1.074 186 Y CB 1.007 39.446 38.460 -0.035 0.000 1.330 186 Y HN -0.108 nan 8.280 nan 0.000 0.458 187 E N 1.780 122.174 120.200 0.323 0.000 2.035 187 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 187 E C -0.167 176.628 176.600 0.325 0.000 0.953 187 E CA -0.436 56.086 56.400 0.204 0.000 0.777 187 E CB 1.186 30.974 29.700 0.147 0.000 1.104 187 E HN 1.147 nan 8.360 nan 0.000 0.408 188 G N 4.388 113.369 108.800 0.302 0.000 3.106 188 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.352 188 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.352 188 G C -0.040 175.051 174.900 0.318 0.000 0.563 188 G CA 0.100 45.360 45.100 0.267 0.000 0.945 188 G HN 1.002 nan 8.290 nan 0.000 0.470 189 N N 0.043 118.887 118.700 0.240 0.000 2.692 189 N HA -0.151 4.589 4.740 -0.000 0.000 0.293 189 N C 0.052 175.736 175.510 0.290 0.000 1.484 189 N CA 1.369 54.483 53.050 0.106 0.000 1.129 189 N CB -1.075 37.467 38.487 0.092 0.000 1.004 189 N HN 0.798 nan 8.380 nan 0.000 0.509 190 F N 0.116 120.126 119.950 0.100 0.000 2.563 190 F HA 0.120 4.647 4.527 -0.000 0.000 0.363 190 F C 1.488 177.412 175.800 0.206 0.000 1.123 190 F CA -0.350 57.637 58.000 -0.021 0.000 1.307 190 F CB 0.361 39.059 39.000 -0.503 0.000 1.115 190 F HN 0.513 nan 8.300 nan 0.000 0.592 191 H N 1.114 120.326 119.070 0.238 0.000 2.479 191 H HA 0.402 4.958 4.556 -0.000 0.000 0.335 191 H C -0.804 174.654 175.328 0.216 0.000 1.142 191 H CA -0.579 55.656 56.048 0.311 0.000 1.234 191 H CB 0.998 30.909 29.762 0.248 0.000 1.503 191 H HN 0.346 nan 8.280 nan 0.000 0.510 192 Y N 0.749 121.147 120.300 0.164 0.000 2.654 192 Y HA 0.571 5.121 4.550 -0.000 0.000 0.327 192 Y C -0.439 175.509 175.900 0.081 0.000 1.122 192 Y CA -1.102 57.040 58.100 0.070 0.000 1.227 192 Y CB 0.978 39.458 38.460 0.034 0.000 1.370 192 Y HN 0.374 nan 8.280 nan 0.000 0.528 193 I N 0.804 121.480 120.570 0.177 0.000 2.627 193 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 193 I C -1.176 175.002 176.117 0.102 0.000 1.202 193 I CA -0.634 60.745 61.300 0.131 0.000 1.050 193 I CB 1.528 39.589 38.000 0.102 0.000 1.264 193 I HN 0.491 nan 8.210 nan 0.000 0.429 194 N N 4.794 123.551 118.700 0.095 0.000 2.399 194 N HA 0.404 5.144 4.740 -0.000 0.000 0.250 194 N C 0.113 175.654 175.510 0.051 0.000 1.272 194 N CA -0.456 52.636 53.050 0.070 0.000 0.928 194 N CB 0.614 39.128 38.487 0.045 0.000 1.158 194 N HN 0.369 nan 8.380 nan 0.000 0.463 195 L N 0.525 121.764 121.223 0.027 0.000 2.603 195 L HA 0.162 4.502 4.340 -0.000 0.000 0.173 195 L C 1.077 177.942 176.870 -0.008 0.000 1.087 195 L CA 0.282 55.125 54.840 0.005 0.000 1.011 195 L CB -0.107 41.916 42.059 -0.059 0.000 1.695 195 L HN 0.586 nan 8.230 nan 0.000 0.494 196 I N -1.492 119.061 120.570 -0.029 0.000 3.357 196 I HA 0.072 4.242 4.170 -0.000 0.000 0.267 196 I C 0.539 176.626 176.117 -0.049 0.000 1.061 196 I CA 0.183 61.472 61.300 -0.019 0.000 1.727 196 I CB 0.100 38.101 38.000 0.001 0.000 1.756 196 I HN 0.459 nan 8.210 nan 0.000 0.402 197 K N 0.854 121.215 120.400 -0.065 0.000 2.107 197 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 197 K C -0.021 176.468 176.600 -0.186 0.000 1.012 197 K CA -0.109 56.116 56.287 -0.103 0.000 0.920 197 K CB 0.987 33.430 32.500 -0.096 0.000 1.033 197 K HN 0.080 nan 8.250 nan 0.000 0.478 198 T N -1.462 112.948 114.554 -0.240 0.000 2.944 198 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 198 T C 0.862 175.265 174.700 -0.495 0.000 1.010 198 T CA 0.603 62.438 62.100 -0.440 0.000 1.025 198 T CB 0.967 69.590 68.868 -0.408 0.000 1.079 198 T HN 0.795 nan 8.240 nan 0.000 0.516 199 G N 0.548 108.805 108.800 -0.905 0.000 2.254 199 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.225 199 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.225 199 G C 0.035 174.782 174.900 -0.256 0.000 1.003 199 G CA 0.211 44.998 45.100 -0.521 0.000 0.622 199 G HN 1.719 nan 8.290 nan 0.000 0.507 200 V N -4.025 115.732 119.914 -0.262 0.000 2.925 200 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 200 V C 0.046 176.181 176.094 0.070 0.000 1.104 200 V CA -1.615 60.710 62.300 0.043 0.000 0.954 200 V CB 1.400 33.256 31.823 0.055 0.000 1.022 200 V HN 0.362 nan 8.190 nan 0.000 0.427 201 W N 2.022 123.527 121.300 0.342 0.000 1.303 201 W HA 0.445 5.105 4.660 -0.000 0.000 0.478 201 W C 0.629 177.249 176.519 0.168 0.000 0.604 201 W CA 0.236 57.763 57.345 0.304 0.000 2.319 201 W CB 0.058 29.700 29.460 0.304 0.000 1.443 201 W HN 0.736 nan 8.180 nan 0.000 0.249 202 Q N 2.698 122.650 119.800 0.252 0.000 2.331 202 Q HA 0.511 4.851 4.340 -0.000 0.000 0.267 202 Q C -0.105 175.963 176.000 0.114 0.000 1.006 202 Q CA -0.642 55.260 55.803 0.165 0.000 0.818 202 Q CB 1.329 30.136 28.738 0.115 0.000 1.276 202 Q HN 0.450 nan 8.270 nan 0.000 0.450 203 I N -0.492 120.135 120.570 0.095 0.000 3.449 203 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 203 I C -0.829 175.320 176.117 0.053 0.000 1.163 203 I CA -1.252 60.091 61.300 0.071 0.000 1.010 203 I CB 1.829 39.874 38.000 0.075 0.000 1.307 203 I HN 0.594 nan 8.210 nan 0.000 0.518 204 Q N 2.056 121.885 119.800 0.047 0.000 2.316 204 Q HA 0.535 4.875 4.340 -0.000 0.000 0.264 204 Q C -1.234 174.782 176.000 0.027 0.000 0.987 204 Q CA -0.732 55.091 55.803 0.034 0.000 0.852 204 Q CB 2.013 30.766 28.738 0.026 0.000 1.287 204 Q HN 0.763 nan 8.270 nan 0.000 0.448 205 M N 4.204 123.807 119.600 0.005 0.000 2.268 205 M HA 0.390 4.870 4.480 -0.000 0.000 0.344 205 M C -1.450 174.828 176.300 -0.037 0.000 1.106 205 M CA -0.498 54.792 55.300 -0.017 0.000 1.010 205 M CB 0.888 33.434 32.600 -0.089 0.000 1.649 205 M HN 0.601 nan 8.290 nan 0.000 0.443 206 K N 3.975 124.344 120.400 -0.051 0.000 2.484 206 K HA 0.689 5.009 4.320 -0.000 0.000 0.226 206 K C -0.543 175.974 176.600 -0.139 0.000 1.031 206 K CA -0.630 55.581 56.287 -0.127 0.000 1.026 206 K CB 0.587 32.959 32.500 -0.214 0.000 1.412 206 K HN 0.923 nan 8.250 nan 0.000 0.492 207 G N 0.835 109.585 108.800 -0.084 0.000 3.209 207 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 207 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 207 G C -1.066 173.780 174.900 -0.090 0.000 1.065 207 G CA -0.927 44.135 45.100 -0.064 0.000 0.812 207 G HN 0.329 nan 8.290 nan 0.000 0.573 208 V N 2.417 122.222 119.914 -0.182 0.000 2.459 208 V HA 0.842 4.962 4.120 -0.000 0.000 0.295 208 V C 0.512 176.461 176.094 -0.241 0.000 1.029 208 V CA -0.228 61.867 62.300 -0.342 0.000 0.874 208 V CB 1.925 33.500 31.823 -0.414 0.000 0.985 208 V HN 1.062 nan 8.190 nan 0.000 0.438 209 S N 2.698 118.214 115.700 -0.307 0.000 2.599 209 S HA 0.781 5.251 4.470 -0.000 0.000 0.287 209 S C -0.994 173.480 174.600 -0.211 0.000 1.105 209 S CA -0.576 57.508 58.200 -0.193 0.000 0.899 209 S CB 2.252 65.370 63.200 -0.138 0.000 1.100 209 S HN 0.728 nan 8.310 nan 0.000 0.482 210 V N 1.583 121.420 119.914 -0.127 0.000 2.709 210 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 210 V C 0.507 176.568 176.094 -0.056 0.000 1.062 210 V CA 0.879 63.121 62.300 -0.097 0.000 0.901 210 V CB 0.679 32.456 31.823 -0.075 0.000 1.003 210 V HN 1.386 nan 8.190 nan 0.000 0.425 211 G N 5.441 114.220 108.800 -0.036 0.000 2.609 211 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.288 211 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.288 211 G C 0.413 175.293 174.900 -0.033 0.000 1.211 211 G CA 0.711 45.799 45.100 -0.021 0.000 0.963 211 G HN 2.124 nan 8.290 nan 0.000 0.541 212 S N -0.101 115.579 115.700 -0.032 0.000 2.924 212 S HA 0.587 5.057 4.470 -0.000 0.000 0.244 212 S C -0.361 174.221 174.600 -0.031 0.000 0.842 212 S CA 0.762 58.940 58.200 -0.036 0.000 1.086 212 S CB 0.441 63.625 63.200 -0.027 0.000 1.295 212 S HN 1.945 nan 8.310 nan 0.000 0.500 213 S N 0.380 116.060 115.700 -0.034 0.000 2.571 213 S HA 0.590 5.060 4.470 -0.000 0.000 0.284 213 S C -0.430 174.151 174.600 -0.032 0.000 1.128 213 S CA -0.646 57.539 58.200 -0.025 0.000 0.970 213 S CB 1.274 64.464 63.200 -0.018 0.000 1.039 213 S HN 0.090 nan 8.310 nan 0.000 0.485 214 T N 3.477 118.016 114.554 -0.024 0.000 2.784 214 T HA 0.206 4.556 4.350 -0.000 0.000 0.291 214 T C 0.517 175.203 174.700 -0.023 0.000 0.942 214 T CA -0.080 62.003 62.100 -0.029 0.000 1.161 214 T CB 0.294 69.154 68.868 -0.013 0.000 0.885 214 T HN 0.605 nan 8.240 nan 0.000 0.534 215 L N 4.337 125.542 121.223 -0.031 0.000 2.878 215 L HA 0.585 4.924 4.340 -0.000 0.000 0.253 215 L C -0.740 176.136 176.870 0.011 0.000 1.135 215 L CA 0.535 55.368 54.840 -0.012 0.000 0.943 215 L CB 0.342 42.390 42.059 -0.018 0.000 1.307 215 L HN 0.459 nan 8.230 nan 0.000 0.545 216 L N -1.125 120.101 121.223 0.006 0.000 2.472 216 L HA 0.407 4.747 4.340 -0.000 0.000 0.260 216 L C -0.142 176.748 176.870 0.034 0.000 0.963 216 L CA -0.288 54.592 54.840 0.066 0.000 0.829 216 L CB 1.671 43.806 42.059 0.127 0.000 1.348 216 L HN 0.037 nan 8.230 nan 0.000 0.408 217 c N 2.773 121.425 118.600 0.086 0.000 4.545 217 c HA -0.103 4.467 4.570 -0.000 0.000 0.300 217 c C 1.711 175.803 174.090 0.003 0.000 1.337 217 c CA 0.828 57.189 56.329 0.053 0.000 2.032 217 c CB -1.741 40.757 42.510 -0.021 0.000 1.236 217 c HN 0.972 nan 8.230 nan 0.000 0.774 218 E N -0.321 119.883 120.200 0.006 0.000 2.158 218 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 218 E C 0.520 177.109 176.600 -0.019 0.000 0.982 218 E CA 1.303 57.694 56.400 -0.015 0.000 0.823 218 E CB -0.270 29.424 29.700 -0.009 0.000 0.766 218 E HN 0.806 nan 8.360 nan 0.000 0.468 219 D N 1.650 122.049 120.400 -0.002 0.000 3.072 219 D HA 0.316 4.956 4.640 -0.000 0.000 0.250 219 D C 0.379 176.679 176.300 -0.000 0.000 1.304 219 D CA 0.515 54.512 54.000 -0.005 0.000 0.861 219 D CB 0.064 40.867 40.800 0.004 0.000 1.062 219 D HN 0.275 nan 8.370 nan 0.000 0.481 220 G N 0.672 109.466 108.800 -0.010 0.000 2.778 220 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 220 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 220 G C 0.131 175.052 174.900 0.036 0.000 1.309 220 G CA -0.490 44.608 45.100 -0.004 0.000 0.904 220 G HN 0.649 nan 8.290 nan 0.000 0.593 221 c N 1.033 119.660 118.600 0.045 0.000 3.332 221 c HA 0.898 5.468 4.570 -0.000 0.000 0.329 221 c C 0.183 174.334 174.090 0.102 0.000 1.434 221 c CA -1.455 54.939 56.329 0.109 0.000 1.314 221 c CB 0.973 43.608 42.510 0.209 0.000 1.664 221 c HN 1.073 nan 8.230 nan 0.000 0.457 222 L N 1.331 122.649 121.223 0.158 0.000 2.358 222 L HA 0.808 5.147 4.340 -0.000 0.000 0.268 222 L C 0.317 177.276 176.870 0.150 0.000 1.032 222 L CA -0.535 54.379 54.840 0.122 0.000 0.805 222 L CB 1.327 43.451 42.059 0.108 0.000 1.253 222 L HN 1.051 nan 8.230 nan 0.000 0.452 223 A N 2.124 125.001 122.820 0.095 0.000 2.499 223 A HA 0.553 4.873 4.320 -0.000 0.000 0.280 223 A C -1.284 176.344 177.584 0.072 0.000 1.135 223 A CA -0.390 51.687 52.037 0.067 0.000 0.744 223 A CB 1.087 20.068 19.000 -0.031 0.000 1.213 223 A HN 0.458 nan 8.150 nan 0.000 0.434 224 L N 3.813 125.091 121.223 0.091 0.000 2.281 224 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 224 L C -0.326 176.595 176.870 0.085 0.000 1.074 224 L CA -0.030 54.880 54.840 0.116 0.000 0.817 224 L CB 1.186 43.317 42.059 0.120 0.000 1.168 224 L HN 0.403 nan 8.230 nan 0.000 0.434 225 V N 5.356 125.348 119.914 0.131 0.000 2.405 225 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 225 V C -0.264 175.884 176.094 0.090 0.000 1.048 225 V CA -0.220 62.134 62.300 0.091 0.000 0.966 225 V CB 0.798 32.696 31.823 0.125 0.000 1.015 225 V HN 0.803 nan 8.190 nan 0.000 0.477 226 D N 3.555 123.956 120.400 0.002 0.000 2.420 226 D HA 0.178 4.818 4.640 -0.000 0.000 0.255 226 D C 1.301 177.517 176.300 -0.139 0.000 1.185 226 D CA -0.040 53.928 54.000 -0.053 0.000 0.904 226 D CB 1.654 42.454 40.800 0.001 0.000 1.102 226 D HN 0.565 nan 8.370 nan 0.000 0.534 227 T N 0.119 114.480 114.554 -0.322 0.000 2.946 227 T HA -0.025 4.325 4.350 -0.000 0.000 0.271 227 T C 1.392 176.016 174.700 -0.126 0.000 1.104 227 T CA 0.648 62.515 62.100 -0.387 0.000 1.114 227 T CB -0.116 68.129 68.868 -1.038 0.000 0.867 227 T HN 0.351 nan 8.240 nan 0.000 0.513 228 G N 0.707 109.423 108.800 -0.141 0.000 3.939 228 G HA2 0.618 4.578 3.960 -0.000 0.000 0.268 228 G HA3 0.618 4.578 3.960 -0.000 0.000 0.268 228 G C -0.220 174.626 174.900 -0.090 0.000 1.172 228 G CA -0.142 44.886 45.100 -0.119 0.000 1.614 228 G HN 0.803 nan 8.290 nan 0.000 0.639 229 A N -0.199 122.578 122.820 -0.071 0.000 2.488 229 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 229 A C 0.806 178.309 177.584 -0.135 0.000 1.044 229 A CA -0.305 51.684 52.037 -0.081 0.000 0.693 229 A CB 1.074 20.052 19.000 -0.036 0.000 1.272 229 A HN 0.248 nan 8.150 nan 0.000 0.402 230 S N 0.247 115.759 115.700 -0.312 0.000 2.461 230 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 230 S C 0.068 174.410 174.600 -0.429 0.000 1.005 230 S CA 1.214 59.109 58.200 -0.507 0.000 0.942 230 S CB -0.300 62.271 63.200 -1.047 0.000 0.776 230 S HN 0.652 nan 8.310 nan 0.000 0.514 231 Y N -0.548 119.774 120.300 0.037 0.000 2.669 231 Y HA 0.549 5.099 4.550 -0.000 0.000 0.335 231 Y C -0.002 175.929 175.900 0.052 0.000 1.116 231 Y CA -2.160 55.971 58.100 0.051 0.000 1.081 231 Y CB 0.303 38.765 38.460 0.004 0.000 1.297 231 Y HN -0.117 nan 8.280 nan 0.000 0.484 232 I N 1.964 122.678 120.570 0.240 0.000 2.634 232 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 232 I C 0.095 176.331 176.117 0.199 0.000 1.124 232 I CA 0.301 61.677 61.300 0.127 0.000 1.417 232 I CB 0.662 38.707 38.000 0.074 0.000 1.396 232 I HN 0.701 nan 8.210 nan 0.000 0.571 233 S N 4.207 120.006 115.700 0.166 0.000 2.599 233 S HA 0.933 5.403 4.470 -0.000 0.000 0.287 233 S C -0.509 174.102 174.600 0.018 0.000 1.105 233 S CA -0.635 57.648 58.200 0.139 0.000 0.899 233 S CB 2.252 65.530 63.200 0.131 0.000 1.100 233 S HN 0.843 nan 8.310 nan 0.000 0.482 234 G N 0.458 109.127 108.800 -0.218 0.000 2.708 234 G HA2 0.615 4.575 3.960 -0.000 0.000 0.289 234 G HA3 0.615 4.575 3.960 -0.000 0.000 0.289 234 G C -0.677 173.910 174.900 -0.523 0.000 1.416 234 G CA -0.530 44.102 45.100 -0.780 0.000 0.829 234 G HN 1.302 nan 8.290 nan 0.000 0.480 235 S N -0.697 114.648 115.700 -0.591 0.000 2.576 235 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 235 S C 1.495 175.963 174.600 -0.221 0.000 1.339 235 S CA 0.496 58.518 58.200 -0.297 0.000 1.039 235 S CB 1.211 64.260 63.200 -0.252 0.000 0.902 235 S HN 0.659 nan 8.310 nan 0.000 0.516 236 T N 2.390 116.874 114.554 -0.116 0.000 2.760 236 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 236 T C 2.396 177.051 174.700 -0.074 0.000 1.047 236 T CA 2.051 64.109 62.100 -0.070 0.000 1.139 236 T CB -1.246 67.609 68.868 -0.023 0.000 0.855 236 T HN 0.912 nan 8.240 nan 0.000 0.471 237 S N 1.783 117.438 115.700 -0.076 0.000 2.344 237 S HA -0.121 4.349 4.470 -0.000 0.000 0.217 237 S C 2.381 176.935 174.600 -0.076 0.000 1.033 237 S CA 1.877 60.044 58.200 -0.055 0.000 1.017 237 S CB -0.842 62.336 63.200 -0.038 0.000 0.941 237 S HN 0.437 nan 8.310 nan 0.000 0.430 238 S N 0.999 116.629 115.700 -0.117 0.000 2.400 238 S HA -0.032 4.438 4.470 -0.000 0.000 0.232 238 S C 1.743 176.274 174.600 -0.114 0.000 1.025 238 S CA 1.082 59.226 58.200 -0.093 0.000 0.993 238 S CB -0.266 62.839 63.200 -0.158 0.000 0.808 238 S HN 0.501 nan 8.310 nan 0.000 0.478 239 I N 1.842 122.287 120.570 -0.209 0.000 2.406 239 I HA -0.035 4.135 4.170 -0.000 0.000 0.249 239 I C 2.355 178.332 176.117 -0.234 0.000 1.122 239 I CA 0.938 62.109 61.300 -0.215 0.000 1.431 239 I CB -1.293 36.562 38.000 -0.243 0.000 1.087 239 I HN 0.340 nan 8.210 nan 0.000 0.424 240 E N 0.576 120.680 120.200 -0.160 0.000 2.085 240 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 240 E C 1.975 178.524 176.600 -0.086 0.000 0.994 240 E CA 1.078 57.414 56.400 -0.107 0.000 0.801 240 E CB 0.075 29.764 29.700 -0.018 0.000 0.743 240 E HN 0.379 nan 8.360 nan 0.000 0.453 241 K N 0.268 120.636 120.400 -0.053 0.000 2.243 241 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 241 K C 2.128 178.710 176.600 -0.030 0.000 1.051 241 K CA 0.205 56.478 56.287 -0.024 0.000 0.970 241 K CB -0.077 32.427 32.500 0.007 0.000 0.755 241 K HN 0.091 nan 8.250 nan 0.000 0.465 242 L N 1.434 122.634 121.223 -0.038 0.000 2.017 242 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 242 L C 2.109 178.938 176.870 -0.068 0.000 1.073 242 L CA 1.696 56.526 54.840 -0.017 0.000 0.745 242 L CB -0.439 41.637 42.059 0.028 0.000 0.894 242 L HN 0.062 nan 8.230 nan 0.000 0.432 243 M N -0.943 118.563 119.600 -0.157 0.000 2.132 243 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 243 M C 2.227 178.502 176.300 -0.042 0.000 1.065 243 M CA 1.586 56.795 55.300 -0.152 0.000 1.122 243 M CB -1.110 31.272 32.600 -0.363 0.000 1.365 243 M HN 0.423 nan 8.290 nan 0.000 0.411 244 E N 0.495 120.674 120.200 -0.035 0.000 2.058 244 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 244 E C 2.001 178.605 176.600 0.006 0.000 0.997 244 E CA 1.466 57.868 56.400 0.004 0.000 0.801 244 E CB 0.071 29.773 29.700 0.003 0.000 0.746 244 E HN 0.470 nan 8.360 nan 0.000 0.450 245 A N 0.625 123.444 122.820 -0.002 0.000 1.969 245 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 245 A C 2.073 179.666 177.584 0.014 0.000 1.169 245 A CA 0.817 52.856 52.037 0.004 0.000 0.635 245 A CB -0.424 18.573 19.000 -0.005 0.000 0.810 245 A HN 0.273 nan 8.150 nan 0.000 0.445 246 L N -1.281 119.952 121.223 0.017 0.000 2.478 246 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 246 L C 1.850 178.755 176.870 0.058 0.000 1.140 246 L CA 0.605 55.474 54.840 0.049 0.000 0.842 246 L CB -0.420 41.683 42.059 0.072 0.000 0.953 246 L HN 0.590 nan 8.230 nan 0.000 0.452 247 G N -0.039 108.789 108.800 0.047 0.000 2.155 247 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 247 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 247 G C 0.502 175.446 174.900 0.074 0.000 0.983 247 G CA 0.251 45.382 45.100 0.052 0.000 0.676 247 G HN 0.538 nan 8.290 nan 0.000 0.528 248 A N -0.707 122.172 122.820 0.099 0.000 2.292 248 A HA 0.903 5.223 4.320 -0.000 0.000 0.265 248 A C 0.609 178.296 177.584 0.172 0.000 1.133 248 A CA 1.398 53.521 52.037 0.142 0.000 0.807 248 A CB 0.408 19.530 19.000 0.203 0.000 1.102 248 A HN 1.896 nan 8.150 nan 0.000 0.502 249 K N 0.274 120.773 120.400 0.166 0.000 2.375 249 K HA 0.629 4.949 4.320 -0.000 0.000 0.249 249 K C -0.498 176.109 176.600 0.012 0.000 0.942 249 K CA -0.509 55.837 56.287 0.099 0.000 0.806 249 K CB 1.140 33.663 32.500 0.038 0.000 1.227 249 K HN 0.914 nan 8.250 nan 0.000 0.430 250 K N 0.995 121.331 120.400 -0.106 0.000 2.185 250 K HA 0.457 4.777 4.320 -0.000 0.000 0.271 250 K C -0.628 175.794 176.600 -0.297 0.000 1.013 250 K CA -0.278 55.747 56.287 -0.437 0.000 0.943 250 K CB 0.591 32.852 32.500 -0.397 0.000 0.998 250 K HN 0.613 nan 8.250 nan 0.000 0.468 251 R N 4.637 124.941 120.500 -0.326 0.000 2.695 251 R HA 0.065 4.405 4.340 -0.000 0.000 0.288 251 R C -0.231 175.905 176.300 -0.273 0.000 1.344 251 R CA -0.506 55.458 56.100 -0.226 0.000 1.005 251 R CB 0.862 31.079 30.300 -0.137 0.000 1.233 251 R HN 0.741 nan 8.270 nan 0.000 0.442 252 L N 2.517 123.548 121.223 -0.320 0.000 3.707 252 L HA -0.437 3.903 4.340 -0.000 0.000 0.053 252 L C 0.550 177.200 176.870 -0.367 0.000 4.106 252 L CA 2.418 56.993 54.840 -0.443 0.000 0.976 252 L CB -0.928 40.677 42.059 -0.756 0.000 3.354 252 L HN 0.673 nan 8.230 nan 0.000 0.738 253 F N 1.037 120.941 119.950 -0.076 0.000 2.748 253 F HA 0.256 4.782 4.527 -0.000 0.000 0.299 253 F C 0.567 176.296 175.800 -0.119 0.000 1.154 253 F CA 0.430 58.403 58.000 -0.046 0.000 1.446 253 F CB -0.641 38.382 39.000 0.038 0.000 1.112 253 F HN 0.608 nan 8.300 nan 0.000 0.584 254 D N -4.602 115.751 120.400 -0.078 0.000 2.783 254 D HA 0.159 4.799 4.640 -0.000 0.000 0.253 254 D C -1.161 174.982 176.300 -0.262 0.000 1.206 254 D CA -0.917 52.988 54.000 -0.160 0.000 0.740 254 D CB 0.228 41.096 40.800 0.114 0.000 1.313 254 D HN -0.212 nan 8.370 nan 0.000 0.427 255 Y N -0.249 120.037 120.300 -0.024 0.000 2.459 255 Y HA 0.525 5.075 4.550 -0.000 0.000 0.349 255 Y C 0.627 176.552 175.900 0.041 0.000 1.266 255 Y CA 0.147 58.251 58.100 0.007 0.000 1.483 255 Y CB 0.623 39.093 38.460 0.017 0.000 1.362 255 Y HN 0.357 nan 8.280 nan 0.000 0.628 256 V N 1.259 121.261 119.914 0.146 0.000 3.108 256 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 256 V C -1.575 174.574 176.094 0.093 0.000 1.436 256 V CA -0.873 61.487 62.300 0.100 0.000 1.001 256 V CB 2.370 34.217 31.823 0.041 0.000 1.141 256 V HN 0.499 nan 8.190 nan 0.000 0.443 257 V N 4.389 124.347 119.914 0.072 0.000 3.049 257 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 257 V C -0.740 175.372 176.094 0.029 0.000 1.148 257 V CA -0.836 61.495 62.300 0.052 0.000 0.990 257 V CB 2.503 34.361 31.823 0.058 0.000 1.039 257 V HN 0.994 nan 8.190 nan 0.000 0.430 258 K N 3.701 124.114 120.400 0.022 0.000 2.379 258 K HA 0.193 4.513 4.320 -0.000 0.000 0.284 258 K C 0.929 177.531 176.600 0.004 0.000 1.044 258 K CA 0.101 56.397 56.287 0.015 0.000 0.974 258 K CB 0.598 33.108 32.500 0.017 0.000 0.962 258 K HN 0.677 nan 8.250 nan 0.000 0.474 259 c N 3.024 121.623 118.600 -0.001 0.000 2.399 259 c HA -0.250 4.320 4.570 -0.000 0.000 0.282 259 c C 2.181 176.256 174.090 -0.026 0.000 1.227 259 c CA 1.609 57.922 56.329 -0.026 0.000 1.827 259 c CB -2.022 40.483 42.510 -0.008 0.000 2.068 259 c HN 1.137 nan 8.230 nan 0.000 0.500 260 N N 1.451 120.160 118.700 0.015 0.000 2.207 260 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 260 N C 1.414 176.937 175.510 0.022 0.000 1.020 260 N CA 1.270 54.345 53.050 0.042 0.000 0.858 260 N CB -0.661 37.854 38.487 0.048 0.000 0.991 260 N HN 0.486 nan 8.380 nan 0.000 0.427 261 E N 0.531 120.737 120.200 0.009 0.000 2.396 261 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 261 E C 1.980 178.566 176.600 -0.023 0.000 1.023 261 E CA 0.847 57.250 56.400 0.004 0.000 0.857 261 E CB -0.540 29.166 29.700 0.010 0.000 0.775 261 E HN 0.633 nan 8.360 nan 0.000 0.525 262 G N 2.866 111.627 108.800 -0.064 0.000 2.631 262 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 262 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 262 G C -0.891 173.928 174.900 -0.134 0.000 1.214 262 G CA 0.757 45.776 45.100 -0.136 0.000 0.785 262 G HN 0.315 nan 8.290 nan 0.000 0.596 263 P HA 0.125 nan 4.420 nan 0.000 0.258 263 P C 1.157 178.449 177.300 -0.013 0.000 1.319 263 P CA 1.448 64.519 63.100 -0.048 0.000 0.785 263 P CB 0.032 31.762 31.700 0.050 0.000 1.252 264 T N -5.563 108.984 114.554 -0.012 0.000 2.971 264 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 264 T C 0.679 175.386 174.700 0.012 0.000 1.022 264 T CA -0.128 61.977 62.100 0.007 0.000 0.980 264 T CB -0.271 68.606 68.868 0.016 0.000 1.044 264 T HN -0.210 nan 8.240 nan 0.000 0.501 265 L N 4.406 125.632 121.223 0.005 0.000 2.540 265 L HA 0.307 4.647 4.340 -0.000 0.000 0.276 265 L C -1.800 175.122 176.870 0.087 0.000 1.212 265 L CA -1.726 53.147 54.840 0.054 0.000 0.893 265 L CB -0.401 41.709 42.059 0.084 0.000 1.138 265 L HN 0.228 nan 8.230 nan 0.000 0.491 266 P HA 0.151 nan 4.420 nan 0.000 0.274 266 P C -0.957 176.430 177.300 0.146 0.000 1.246 266 P CA -0.618 62.534 63.100 0.087 0.000 0.795 266 P CB 0.752 32.481 31.700 0.049 0.000 1.006 267 D N 0.487 120.947 120.400 0.100 0.000 2.329 267 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 267 D C -0.008 176.301 176.300 0.015 0.000 1.111 267 D CA -0.274 53.799 54.000 0.121 0.000 0.941 267 D CB 0.218 41.068 40.800 0.084 0.000 1.169 267 D HN 0.053 nan 8.370 nan 0.000 0.441 268 I N -0.080 120.471 120.570 -0.032 0.000 2.603 268 I HA 0.402 4.572 4.170 -0.000 0.000 0.300 268 I C -0.504 175.457 176.117 -0.261 0.000 1.017 268 I CA -1.041 60.126 61.300 -0.222 0.000 1.098 268 I CB 1.441 39.244 38.000 -0.329 0.000 1.279 268 I HN 0.425 nan 8.210 nan 0.000 0.437 269 S N 4.903 120.352 115.700 -0.418 0.000 2.779 269 S HA 0.550 5.020 4.470 -0.000 0.000 0.293 269 S C -0.748 173.599 174.600 -0.421 0.000 1.150 269 S CA -0.465 57.557 58.200 -0.296 0.000 1.057 269 S CB 0.700 63.800 63.200 -0.167 0.000 1.021 269 S HN 0.251 nan 8.310 nan 0.000 0.485 270 F N 2.151 122.118 119.950 0.028 0.000 2.445 270 F HA 0.222 4.749 4.527 -0.000 0.000 0.359 270 F C 1.193 177.022 175.800 0.049 0.000 1.101 270 F CA -0.442 57.530 58.000 -0.046 0.000 1.177 270 F CB 0.360 39.294 39.000 -0.111 0.000 1.110 270 F HN 0.661 nan 8.300 nan 0.000 0.522 271 H N 4.357 123.444 119.070 0.029 0.000 3.224 271 H HA 0.281 4.837 4.556 -0.000 0.000 0.265 271 H C -0.986 174.404 175.328 0.102 0.000 1.461 271 H CA -0.409 55.662 56.048 0.039 0.000 1.509 271 H CB 0.037 29.786 29.762 -0.021 0.000 1.686 271 H HN 0.409 nan 8.280 nan 0.000 0.514 272 L N 5.389 126.827 121.223 0.358 0.000 2.318 272 L HA 0.311 4.651 4.340 -0.000 0.000 0.277 272 L C 0.985 178.072 176.870 0.362 0.000 1.008 272 L CA 0.972 55.990 54.840 0.296 0.000 0.846 272 L CB 0.632 42.749 42.059 0.097 0.000 1.220 272 L HN 0.937 nan 8.230 nan 0.000 0.423 273 G N 4.007 112.977 108.800 0.284 0.000 4.430 273 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.332 273 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.332 273 G C 0.788 175.841 174.900 0.255 0.000 1.338 273 G CA 0.470 45.715 45.100 0.240 0.000 1.024 273 G HN 1.112 nan 8.290 nan 0.000 0.750 274 G N -0.249 108.695 108.800 0.240 0.000 2.781 274 G HA2 0.680 4.640 3.960 -0.000 0.000 0.208 274 G HA3 0.680 4.640 3.960 -0.000 0.000 0.208 274 G C 0.562 175.495 174.900 0.054 0.000 1.099 274 G CA 1.794 47.002 45.100 0.179 0.000 0.776 274 G HN 1.513 nan 8.290 nan 0.000 0.532 275 K N 0.303 120.670 120.400 -0.055 0.000 2.349 275 K HA 0.770 5.090 4.320 -0.000 0.000 0.243 275 K C -0.929 175.371 176.600 -0.500 0.000 1.058 275 K CA -0.781 55.315 56.287 -0.318 0.000 0.871 275 K CB 0.739 32.974 32.500 -0.442 0.000 1.337 275 K HN 0.092 nan 8.250 nan 0.000 0.469 276 E N 1.332 121.197 120.200 -0.558 0.000 2.109 276 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 276 E C -1.229 175.061 176.600 -0.516 0.000 0.954 276 E CA -0.515 55.607 56.400 -0.463 0.000 0.779 276 E CB 0.985 30.473 29.700 -0.353 0.000 1.093 276 E HN 0.503 nan 8.360 nan 0.000 0.401 277 Y N 1.579 121.808 120.300 -0.118 0.000 2.504 277 Y HA 0.098 4.648 4.550 -0.000 0.000 0.351 277 Y C 0.697 176.682 175.900 0.141 0.000 0.988 277 Y CA -0.063 58.003 58.100 -0.056 0.000 1.239 277 Y CB 0.897 39.289 38.460 -0.114 0.000 1.128 277 Y HN 0.176 nan 8.280 nan 0.000 0.525 278 T N 5.863 120.535 114.554 0.197 0.000 2.767 278 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 278 T C -0.265 174.561 174.700 0.209 0.000 0.963 278 T CA -0.548 61.641 62.100 0.148 0.000 1.019 278 T CB 0.258 69.151 68.868 0.041 0.000 0.923 278 T HN 0.381 nan 8.240 nan 0.000 0.468 279 L N 4.345 125.696 121.223 0.213 0.000 2.316 279 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 279 L C 1.217 178.228 176.870 0.234 0.000 1.006 279 L CA -0.882 54.089 54.840 0.219 0.000 0.836 279 L CB 1.444 43.695 42.059 0.320 0.000 1.221 279 L HN 0.739 nan 8.230 nan 0.000 0.418 280 T N -1.638 113.003 114.554 0.145 0.000 2.732 280 T HA 0.100 4.450 4.350 -0.000 0.000 0.287 280 T C 1.358 176.078 174.700 0.032 0.000 0.993 280 T CA -0.066 62.097 62.100 0.105 0.000 0.966 280 T CB 1.099 69.984 68.868 0.029 0.000 1.047 280 T HN 0.605 nan 8.240 nan 0.000 0.527 281 S N 0.170 115.774 115.700 -0.160 0.000 2.402 281 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 281 S C 2.399 176.720 174.600 -0.466 0.000 1.021 281 S CA 0.504 58.341 58.200 -0.606 0.000 0.974 281 S CB -1.193 61.741 63.200 -0.443 0.000 0.800 281 S HN 1.014 nan 8.310 nan 0.000 0.484 282 A N 2.291 124.976 122.820 -0.226 0.000 2.076 282 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 282 A C 1.866 179.357 177.584 -0.155 0.000 1.160 282 A CA 1.634 53.570 52.037 -0.169 0.000 0.653 282 A CB -0.598 18.359 19.000 -0.071 0.000 0.801 282 A HN 0.553 nan 8.150 nan 0.000 0.455 283 D N -1.280 119.051 120.400 -0.115 0.000 2.137 283 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 283 D C 1.296 177.577 176.300 -0.031 0.000 0.970 283 D CA 1.638 55.611 54.000 -0.045 0.000 0.837 283 D CB -0.275 40.547 40.800 0.037 0.000 0.981 283 D HN 0.836 nan 8.370 nan 0.000 0.475 284 Y N -0.426 119.812 120.300 -0.104 0.000 2.555 284 Y HA 0.491 5.041 4.550 -0.000 0.000 0.259 284 Y C -0.239 175.503 175.900 -0.263 0.000 1.179 284 Y CA -0.658 57.353 58.100 -0.148 0.000 1.230 284 Y CB 0.046 38.493 38.460 -0.022 0.000 1.146 284 Y HN -0.370 nan 8.280 nan 0.000 0.526 285 V N 1.370 120.994 119.914 -0.483 0.000 2.604 285 V HA 0.258 4.378 4.120 -0.000 0.000 0.305 285 V C -0.865 175.015 176.094 -0.357 0.000 1.043 285 V CA -0.882 61.174 62.300 -0.406 0.000 0.888 285 V CB 1.302 32.878 31.823 -0.413 0.000 0.995 285 V HN 0.076 nan 8.190 nan 0.000 0.429 286 F N 3.255 123.176 119.950 -0.048 0.000 2.567 286 F HA 0.288 4.815 4.527 -0.000 0.000 0.352 286 F C 1.258 177.010 175.800 -0.081 0.000 1.229 286 F CA -0.418 57.559 58.000 -0.039 0.000 1.228 286 F CB 0.208 39.207 39.000 -0.003 0.000 1.568 286 F HN 0.443 nan 8.300 nan 0.000 0.634 287 Q N 2.818 122.619 119.800 0.001 0.000 2.780 287 Q HA -0.060 4.280 4.340 -0.000 0.000 0.234 287 Q C 1.174 177.163 176.000 -0.019 0.000 1.355 287 Q CA 0.129 55.851 55.803 -0.136 0.000 0.919 287 Q CB -0.241 28.255 28.738 -0.404 0.000 1.645 287 Q HN 0.746 nan 8.270 nan 0.000 0.568 288 E N -0.447 119.773 120.200 0.034 0.000 2.463 288 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 288 E C -0.200 176.431 176.600 0.052 0.000 1.083 288 E CA -0.197 56.230 56.400 0.045 0.000 0.872 288 E CB 0.401 30.117 29.700 0.027 0.000 0.966 288 E HN 0.166 nan 8.360 nan 0.000 0.491 289 S N -0.758 114.978 115.700 0.061 0.000 2.674 289 S HA 0.059 4.529 4.470 -0.000 0.000 0.321 289 S C -0.930 173.750 174.600 0.134 0.000 0.934 289 S CA -0.763 57.506 58.200 0.114 0.000 0.827 289 S CB -0.187 63.055 63.200 0.070 0.000 1.041 289 S HN 0.199 nan 8.310 nan 0.000 0.470 290 Y N 3.049 123.355 120.300 0.009 0.000 2.578 290 Y HA 0.174 4.724 4.550 -0.000 0.000 0.297 290 Y C 1.780 177.683 175.900 0.006 0.000 1.176 290 Y CA 0.881 58.984 58.100 0.005 0.000 1.315 290 Y CB -0.084 38.377 38.460 0.001 0.000 1.031 290 Y HN 0.765 nan 8.280 nan 0.000 0.524 291 S N -1.396 114.388 115.700 0.141 0.000 2.585 291 S HA 0.227 4.697 4.470 -0.000 0.000 0.273 291 S C 0.680 175.314 174.600 0.056 0.000 1.339 291 S CA -0.738 57.514 58.200 0.087 0.000 1.028 291 S CB 1.528 64.764 63.200 0.061 0.000 0.906 291 S HN 0.164 nan 8.310 nan 0.000 0.528 292 S N 1.789 117.517 115.700 0.045 0.000 2.633 292 S HA 0.515 4.985 4.470 -0.000 0.000 0.257 292 S C 1.419 176.035 174.600 0.027 0.000 1.265 292 S CA 0.760 58.979 58.200 0.032 0.000 0.980 292 S CB -0.231 62.986 63.200 0.027 0.000 1.017 292 S HN 1.957 nan 8.310 nan 0.000 0.577 293 K N -0.300 120.113 120.400 0.021 0.000 9.219 293 K HA -0.171 4.149 4.320 -0.000 0.000 0.503 293 K C 0.448 177.058 176.600 0.017 0.000 0.368 293 K CA 1.841 58.138 56.287 0.017 0.000 1.959 293 K CB -2.212 30.298 32.500 0.016 0.000 0.691 293 K HN 0.614 nan 8.250 nan 0.000 1.032 294 K N 1.456 121.868 120.400 0.020 0.000 2.126 294 K HA 0.697 5.017 4.320 -0.000 0.000 0.257 294 K C 0.348 176.959 176.600 0.019 0.000 1.007 294 K CA -0.131 56.167 56.287 0.019 0.000 0.928 294 K CB 0.779 33.291 32.500 0.020 0.000 1.013 294 K HN 1.030 nan 8.250 nan 0.000 0.473 295 L N -0.251 120.984 121.223 0.019 0.000 2.385 295 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 295 L C -0.627 176.261 176.870 0.029 0.000 0.990 295 L CA -0.929 53.923 54.840 0.020 0.000 0.821 295 L CB 1.557 43.627 42.059 0.019 0.000 1.279 295 L HN 0.363 nan 8.230 nan 0.000 0.412 296 c N 1.067 119.684 118.600 0.029 0.000 2.362 296 c HA 0.608 5.178 4.570 -0.000 0.000 0.363 296 c C 1.031 175.172 174.090 0.084 0.000 1.220 296 c CA 0.019 56.377 56.329 0.049 0.000 2.379 296 c CB 1.429 43.950 42.510 0.017 0.000 2.351 296 c HN 0.894 nan 8.230 nan 0.000 0.582 297 T N 1.754 116.397 114.554 0.148 0.000 2.909 297 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 297 T C -0.595 174.227 174.700 0.203 0.000 1.002 297 T CA -0.176 62.046 62.100 0.204 0.000 1.074 297 T CB 0.662 69.699 68.868 0.282 0.000 0.984 297 T HN 0.286 nan 8.240 nan 0.000 0.495 298 L N 2.282 123.614 121.223 0.182 0.000 2.307 298 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 298 L C 0.792 177.709 176.870 0.078 0.000 1.023 298 L CA -0.365 54.566 54.840 0.152 0.000 0.810 298 L CB 1.233 43.431 42.059 0.233 0.000 1.231 298 L HN 0.811 nan 8.230 nan 0.000 0.423 299 A N 6.252 129.034 122.820 -0.062 0.000 2.478 299 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 299 A C 0.271 177.861 177.584 0.010 0.000 1.480 299 A CA 0.349 52.294 52.037 -0.154 0.000 1.308 299 A CB -1.292 17.589 19.000 -0.199 0.000 0.899 299 A HN 0.548 nan 8.150 nan 0.000 0.600 300 I N -1.146 119.480 120.570 0.095 0.000 2.686 300 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 300 I C -0.446 175.879 176.117 0.347 0.000 1.114 300 I CA -0.532 60.885 61.300 0.195 0.000 1.038 300 I CB 2.198 40.275 38.000 0.128 0.000 1.238 300 I HN 0.331 nan 8.210 nan 0.000 0.420 301 H N 2.284 121.431 119.070 0.127 0.000 2.980 301 H HA 0.621 5.177 4.556 -0.000 0.000 0.367 301 H C -0.881 174.511 175.328 0.105 0.000 1.206 301 H CA -0.938 55.209 56.048 0.164 0.000 1.126 301 H CB 2.524 32.430 29.762 0.241 0.000 1.838 301 H HN 0.681 nan 8.280 nan 0.000 0.552 302 A N 2.777 125.669 122.820 0.121 0.000 2.331 302 A HA 0.539 4.859 4.320 -0.000 0.000 0.283 302 A C -0.448 177.180 177.584 0.074 0.000 1.142 302 A CA -0.161 51.901 52.037 0.042 0.000 0.812 302 A CB 0.410 19.431 19.000 0.035 0.000 1.074 302 A HN 0.621 nan 8.150 nan 0.000 0.497 303 M N 1.812 121.428 119.600 0.027 0.000 2.433 303 M HA 0.278 4.758 4.480 -0.000 0.000 0.290 303 M C -1.843 174.459 176.300 0.004 0.000 1.173 303 M CA -0.441 54.891 55.300 0.052 0.000 0.905 303 M CB 2.358 35.011 32.600 0.088 0.000 1.692 303 M HN 0.693 nan 8.290 nan 0.000 0.462 304 D N 5.060 125.468 120.400 0.014 0.000 2.460 304 D HA 0.386 5.026 4.640 -0.000 0.000 0.232 304 D C -0.642 175.669 176.300 0.017 0.000 1.079 304 D CA -0.163 53.834 54.000 -0.006 0.000 0.864 304 D CB 1.382 42.179 40.800 -0.005 0.000 1.048 304 D HN 0.472 nan 8.370 nan 0.000 0.523 305 I N 3.273 123.853 120.570 0.017 0.000 2.588 305 I HA 0.095 4.265 4.170 -0.000 0.000 0.283 305 I C -2.072 174.064 176.117 0.032 0.000 1.119 305 I CA -1.336 59.987 61.300 0.039 0.000 1.419 305 I CB 0.663 38.692 38.000 0.048 0.000 1.394 305 I HN 0.034 nan 8.210 nan 0.000 0.562 306 P HA 0.247 nan 4.420 nan 0.000 0.279 306 P C -2.534 174.784 177.300 0.030 0.000 1.252 306 P CA -1.588 61.530 63.100 0.030 0.000 0.811 306 P CB 0.148 31.867 31.700 0.031 0.000 1.035 307 P HA 0.038 nan 4.420 nan 0.000 0.269 307 P C -1.909 175.404 177.300 0.022 0.000 1.209 307 P CA -0.813 62.300 63.100 0.022 0.000 0.776 307 P CB 0.117 31.827 31.700 0.017 0.000 0.876 308 P HA -0.029 nan 4.420 nan 0.000 0.245 308 P C 1.440 178.758 177.300 0.030 0.000 1.199 308 P CA 0.689 63.802 63.100 0.021 0.000 0.807 308 P CB 0.037 31.746 31.700 0.015 0.000 1.002 309 T N -1.551 113.027 114.554 0.041 0.000 2.701 309 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 309 T C 1.206 175.939 174.700 0.054 0.000 1.040 309 T CA 1.241 63.373 62.100 0.054 0.000 1.147 309 T CB -1.077 67.835 68.868 0.074 0.000 0.865 309 T HN 0.071 nan 8.240 nan 0.000 0.426 310 G N 1.971 110.801 108.800 0.051 0.000 2.531 310 G HA2 0.627 4.587 3.960 -0.000 0.000 0.313 310 G HA3 0.627 4.587 3.960 -0.000 0.000 0.313 310 G C -2.895 172.027 174.900 0.036 0.000 1.238 310 G CA -1.762 43.366 45.100 0.047 0.000 0.994 310 G HN 0.357 nan 8.290 nan 0.000 0.493 311 P HA 0.331 nan 4.420 nan 0.000 0.293 311 P C -0.655 176.669 177.300 0.039 0.000 1.313 311 P CA 0.012 63.124 63.100 0.019 0.000 0.787 311 P CB 1.678 33.382 31.700 0.005 0.000 0.910 312 T N 2.559 117.134 114.554 0.035 0.000 2.853 312 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 312 T C -1.289 173.464 174.700 0.088 0.000 1.307 312 T CA -0.530 61.637 62.100 0.112 0.000 1.019 312 T CB 0.393 69.333 68.868 0.119 0.000 1.264 312 T HN 0.121 nan 8.240 nan 0.000 0.497 313 W N 1.655 122.958 121.300 0.004 0.000 2.093 313 W HA 0.624 5.284 4.660 0.000 0.000 0.352 313 W C 0.408 176.903 176.519 -0.040 0.000 1.294 313 W CA 0.075 57.410 57.345 -0.017 0.000 1.290 313 W CB 0.538 29.977 29.460 -0.036 0.000 1.149 313 W HN 0.858 nan 8.180 nan 0.000 0.606 314 A N 2.225 125.151 122.820 0.176 0.000 2.402 314 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 314 A C -1.564 176.014 177.584 -0.010 0.000 1.051 314 A CA -0.805 51.273 52.037 0.069 0.000 0.716 314 A CB 0.594 19.633 19.000 0.065 0.000 1.223 314 A HN 0.567 nan 8.150 nan 0.000 0.425 315 L N 3.573 124.721 121.223 -0.125 0.000 2.255 315 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 315 L C 0.950 177.756 176.870 -0.107 0.000 1.046 315 L CA -0.307 54.367 54.840 -0.276 0.000 0.816 315 L CB 1.209 42.868 42.059 -0.667 0.000 1.197 315 L HN 0.882 nan 8.230 nan 0.000 0.427 316 G N 1.291 110.083 108.800 -0.013 0.000 3.194 316 G HA2 0.468 4.428 3.960 -0.000 0.000 0.160 316 G HA3 0.468 4.428 3.960 -0.000 0.000 0.160 316 G C 0.969 175.910 174.900 0.069 0.000 1.267 316 G CA 0.367 45.476 45.100 0.015 0.000 0.962 316 G HN 0.587 nan 8.290 nan 0.000 0.612 317 A N -0.618 122.245 122.820 0.071 0.000 1.873 317 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 317 A C 2.411 180.072 177.584 0.127 0.000 1.193 317 A CA 3.072 55.169 52.037 0.100 0.000 0.629 317 A CB -1.536 17.470 19.000 0.009 0.000 0.826 317 A HN 0.579 nan 8.150 nan 0.000 0.447 318 T N -1.350 113.308 114.554 0.173 0.000 2.792 318 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 318 T C 1.488 176.283 174.700 0.158 0.000 1.059 318 T CA 1.855 64.060 62.100 0.174 0.000 1.136 318 T CB -0.369 68.628 68.868 0.216 0.000 0.846 318 T HN 0.529 nan 8.240 nan 0.000 0.489 319 F N 0.840 120.781 119.950 -0.014 0.000 2.298 319 F HA 0.176 4.703 4.527 -0.000 0.000 0.282 319 F C 1.954 177.731 175.800 -0.040 0.000 1.045 319 F CA 0.147 58.127 58.000 -0.035 0.000 1.280 319 F CB 0.004 38.938 39.000 -0.109 0.000 1.114 319 F HN -0.101 nan 8.300 nan 0.000 0.546 320 I N 1.063 121.741 120.570 0.180 0.000 2.145 320 I HA -0.344 3.826 4.170 -0.000 0.000 0.244 320 I C 2.298 178.339 176.117 -0.127 0.000 1.075 320 I CA 1.604 62.899 61.300 -0.008 0.000 1.332 320 I CB -1.619 36.229 38.000 -0.253 0.000 1.033 320 I HN 0.253 nan 8.210 nan 0.000 0.410 321 R N 0.475 120.920 120.500 -0.092 0.000 2.170 321 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 321 R C 2.229 178.390 176.300 -0.231 0.000 1.145 321 R CA 1.525 57.555 56.100 -0.117 0.000 0.984 321 R CB -0.204 30.073 30.300 -0.038 0.000 0.869 321 R HN 0.401 nan 8.270 nan 0.000 0.455 322 K N -0.664 119.464 120.400 -0.454 0.000 2.334 322 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 322 K C -0.559 175.393 176.600 -1.080 0.000 1.045 322 K CA 0.262 56.102 56.287 -0.746 0.000 1.004 322 K CB 0.544 32.442 32.500 -1.003 0.000 0.837 322 K HN -0.090 nan 8.250 nan 0.000 0.510 323 F N 0.516 120.292 119.950 -0.290 0.000 2.477 323 F HA 0.231 4.758 4.527 -0.000 0.000 0.335 323 F C -0.358 175.445 175.800 0.005 0.000 1.130 323 F CA -1.444 56.475 58.000 -0.136 0.000 0.948 323 F CB 0.706 39.548 39.000 -0.263 0.000 1.154 323 F HN -0.127 nan 8.300 nan 0.000 0.439 324 Y N 2.467 122.829 120.300 0.102 0.000 2.712 324 Y HA 0.231 4.781 4.550 -0.000 0.000 0.333 324 Y C 0.094 175.891 175.900 -0.172 0.000 1.225 324 Y CA 0.467 58.567 58.100 -0.001 0.000 1.499 324 Y CB 0.493 38.955 38.460 0.002 0.000 1.288 324 Y HN 0.597 nan 8.280 nan 0.000 0.575 325 T N 7.057 121.409 114.554 -0.336 0.000 2.841 325 T HA 0.215 4.565 4.350 -0.000 0.000 0.285 325 T C -1.194 173.104 174.700 -0.670 0.000 0.991 325 T CA -0.844 60.945 62.100 -0.518 0.000 0.966 325 T CB 0.981 69.580 68.868 -0.448 0.000 0.962 325 T HN 0.649 nan 8.240 nan 0.000 0.438 326 E N 3.154 122.847 120.200 -0.845 0.000 2.133 326 E HA 0.448 4.798 4.350 -0.000 0.000 0.274 326 E C -1.278 174.891 176.600 -0.718 0.000 0.930 326 E CA -0.650 55.396 56.400 -0.589 0.000 0.770 326 E CB 0.571 29.959 29.700 -0.519 0.000 1.104 326 E HN 0.384 nan 8.360 nan 0.000 0.403 327 F N 3.051 122.589 119.950 -0.686 0.000 2.410 327 F HA 0.244 4.771 4.527 -0.000 0.000 0.349 327 F C 0.288 175.762 175.800 -0.544 0.000 1.117 327 F CA -0.679 56.793 58.000 -0.881 0.000 1.104 327 F CB 1.304 39.192 39.000 -1.855 0.000 1.122 327 F HN 0.385 nan 8.300 nan 0.000 0.483 328 D N 3.579 124.015 120.400 0.059 0.000 2.453 328 D HA 0.250 4.890 4.640 -0.000 0.000 0.238 328 D C 0.956 177.450 176.300 0.324 0.000 1.088 328 D CA -0.376 53.723 54.000 0.165 0.000 0.854 328 D CB 0.866 41.795 40.800 0.215 0.000 1.076 328 D HN 0.308 nan 8.370 nan 0.000 0.533 329 R N 2.891 123.587 120.500 0.327 0.000 2.075 329 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 329 R C 2.349 178.810 176.300 0.268 0.000 1.140 329 R CA 1.842 58.173 56.100 0.386 0.000 0.928 329 R CB -1.231 29.314 30.300 0.408 0.000 0.834 329 R HN 0.538 nan 8.270 nan 0.000 0.429 330 R N 2.108 122.738 120.500 0.217 0.000 2.159 330 R HA -0.198 4.142 4.340 -0.000 0.000 0.252 330 R C 1.117 177.487 176.300 0.118 0.000 1.144 330 R CA 2.309 58.499 56.100 0.151 0.000 0.961 330 R CB -1.644 28.729 30.300 0.123 0.000 0.877 330 R HN 0.712 nan 8.270 nan 0.000 0.444 331 N N -1.284 117.488 118.700 0.120 0.000 2.610 331 N HA 0.150 4.890 4.740 -0.000 0.000 0.307 331 N C -0.879 174.683 175.510 0.086 0.000 1.813 331 N CA -0.292 52.806 53.050 0.080 0.000 0.901 331 N CB -0.019 38.496 38.487 0.046 0.000 1.354 331 N HN 0.383 nan 8.380 nan 0.000 0.491 332 N N 0.807 119.574 118.700 0.112 0.000 2.705 332 N HA -0.241 4.499 4.740 -0.000 0.000 0.255 332 N C -1.061 174.521 175.510 0.120 0.000 1.008 332 N CA 0.812 53.914 53.050 0.086 0.000 0.742 332 N CB -0.734 37.738 38.487 -0.024 0.000 0.906 332 N HN 0.630 nan 8.380 nan 0.000 0.541 333 R N -0.205 120.411 120.500 0.193 0.000 2.795 333 R HA 0.660 5.000 4.340 -0.000 0.000 0.275 333 R C -0.101 176.275 176.300 0.126 0.000 0.981 333 R CA -0.843 55.364 56.100 0.179 0.000 0.917 333 R CB 1.984 32.445 30.300 0.268 0.000 1.202 333 R HN 0.026 nan 8.270 nan 0.000 0.469 334 I N 0.374 120.899 120.570 -0.075 0.000 2.648 334 I HA 0.618 4.787 4.170 -0.000 0.000 0.304 334 I C 0.183 175.903 176.117 -0.661 0.000 1.009 334 I CA -0.820 60.194 61.300 -0.476 0.000 1.114 334 I CB 2.206 39.839 38.000 -0.612 0.000 1.293 334 I HN 0.785 nan 8.210 nan 0.000 0.449 335 G N 3.987 112.183 108.800 -1.006 0.000 2.719 335 G HA2 0.640 4.600 3.960 -0.000 0.000 0.298 335 G HA3 0.640 4.600 3.960 -0.000 0.000 0.298 335 G C -1.570 172.780 174.900 -0.917 0.000 1.433 335 G CA -0.318 44.183 45.100 -0.999 0.000 1.034 335 G HN 0.334 nan 8.290 nan 0.000 0.517 336 F N 1.128 120.877 119.950 -0.334 0.000 2.425 336 F HA 0.739 5.266 4.527 -0.000 0.000 0.331 336 F C 0.643 176.406 175.800 -0.063 0.000 1.085 336 F CA -0.492 57.355 58.000 -0.255 0.000 1.028 336 F CB 2.588 41.389 39.000 -0.332 0.000 1.177 336 F HN 0.657 nan 8.300 nan 0.000 0.487 337 A N 2.934 125.885 122.820 0.219 0.000 2.520 337 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 337 A C -1.586 176.237 177.584 0.397 0.000 1.051 337 A CA -0.780 51.441 52.037 0.306 0.000 0.690 337 A CB 1.356 20.500 19.000 0.239 0.000 1.281 337 A HN 0.717 nan 8.150 nan 0.000 0.402 338 L N 2.364 123.839 121.223 0.420 0.000 2.525 338 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 338 L C 1.124 178.169 176.870 0.291 0.000 1.218 338 L CA 1.116 56.180 54.840 0.374 0.000 0.878 338 L CB 0.063 42.280 42.059 0.264 0.000 1.127 338 L HN 1.435 nan 8.230 nan 0.000 0.492 339 A N 5.413 128.333 122.820 0.166 0.000 2.611 339 A HA 0.230 4.550 4.320 -0.000 0.000 0.374 339 A C 0.744 178.481 177.584 0.255 0.000 1.346 339 A CA 1.301 53.449 52.037 0.185 0.000 1.309 339 A CB -0.056 18.953 19.000 0.015 0.000 1.177 339 A HN 1.066 nan 8.150 nan 0.000 0.573 340 R N 0.000 120.689 120.500 0.315 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 340 R CA 0.000 56.269 56.100 0.282 0.000 0.921 340 R CB 0.000 30.415 30.300 0.192 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535